Undecane
PubChem CID: 14257
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| Compound Synonyms | Undecane, N-UNDECANE, 1120-21-4, Hendecane, n-Hendecane, CCRIS 3796, Hendekan, Undekan, HSDB 5791, UNII-JV0QT00NUE, JV0QT00NUE, EINECS 214-300-6, NSC 66159, BRN 1697099, DTXSID9021689, CHEBI:46342, AI3-21126, UNDECANE, N-, MFCD00008959, NSC-66159, DTXCID301689, EC 214-300-6, 4-01-00-00487 (Beilstein Handbook Reference), Decane, methyl-, 61193-21-3, Undecane, >=99%, CH3-(CH2)9-CH3, CH3-[CH2]9-CH3, UND, HALPACLEAN, UN2330, undecan, Undecane, 99%, NIKKO ELACE, Undecane [UN2330] [Flammable liquid], N-UNDECANE [HSDB], UNII: JV0QT00NUE, Undecane, analytical standard, CHEMBL132474, QSPL 058, n-C11H24, HY-N8593, NSC66159, Tox21_300076, LMFA11000591, AKOS005145675, UN 2330, NCGC00247896-01, NCGC00254001-01, FU168486, LS-14030, CAS-1120-21-4, DB-041031, CS-0148678, NS00004614, U0002, Q150731, 17398EC4-D16F-42F6-8A27-60F8EC075469, InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H, 214-300-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Undecane, also known as ch3-[ch2]9-ch3 or hendekan, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, undecane is considered to be a hydrocarbon lipid molecule. Undecane can be found in cardamom, which makes undecane a potential biomarker for the consumption of this food product. Undecane can be found primarily in feces, saliva, and urine. Undecane may also be used as an internal standard in gas chromatography when working with other hydrocarbons. Since the boiling point of undecane (196 °C) is well known, it may be used as a comparison for retention times in a gas chromatograph for molecules whose structure has been freshly elucidated. For example, if one is working with a 50 m crosslinked methyl silicone capillary column with an oven temperature increasing slowly, beginning around 60 °C, an 11-carbon molecule like undecane may be used as an internal standard to be compared with the retention times of other 10-, 11-, or 12- carbon molecules, depending on their structures . |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.6 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C11H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSJKGSCJYJTIGS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.168 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.463 |
| Synonyms | CH3-[CH2]9-CH3, Hendecane, Hendekan, N-undecane, Undekan, N-Undecane, 2-undecane, hendecane, n-hendecane, n-undecane, n-undecane*, undecane, undecane, n |
| Esol Class | Soluble |
| Compound Name | Undecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.31 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.7839405999999998 |
| Inchi | InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Haplophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721 - 8. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 28. Outgoing r'ship
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FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079 - 50. Outgoing r'ship
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FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
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FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
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FOUND_INto/from Machilus Gamblei (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698500 - 85. Outgoing r'ship
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FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081 - 131. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Salix Petiolaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Salvia Lanigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Salvia Pisidica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700369 - 136. Outgoing r'ship
FOUND_INto/from Sanicula Europaea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1672 - 137. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Solanum Crinitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 140. Outgoing r'ship
FOUND_INto/from Solena Amplexicaulis (Plant) Rel Props:Reference:ISBN:9770972795006 - 141. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1308 - 142. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699115 - 143. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417 - 144. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all - 145. Outgoing r'ship
FOUND_INto/from Tubocapsicum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595 - 147. Outgoing r'ship
FOUND_INto/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Ursinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 149. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 150. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700415 - 151. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699800 - 152. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240