2-Undecenoic Acid
PubChem CID: 5282728
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| Compound Synonyms | 2-Undecenoic acid, (E)-undec-2-enoic acid, 15790-94-0, 4189-02-0, trans-2-undecenoic acid, 2-hendecenoic acid, undec-2-enoic acid, 2-Undecenoic acid, (2E)-, (E)-2-Undecenoic acid, 2-Undecensaeure, trans-undec-2-enoic acid, 2-undecenoicacid, 2-Undecensaeuren, Undec-2-ensaeure, Undecen-2-saeure, acido 2-undecenoico, acide 2-undecenoique, (2E)-2-Undecenoic acid, CHEBI:39449, CHEBI:39450, C11:1, n-9, 11:1, n-9, C11:1n-9, DTXSID6057902, MFCD00040909, (E)-2-Undecenoic acid, (E)-Undec-2-enoic acid, trans-2-undecenoic-acid, TRANS-2-UNDECENOIC ACID, TECH. 80%, (2E)-undec-2-enoic acid, CHEMBL3307202, DTXCID50809787, DTXSID60859617, LMFA01030034, AKOS015839095, BS-50660, DA-58695, HY-133022, CS-0109438, U0032, BRD-K42959922-001-01-5, Q27119869, 678-331-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCC/C=C/C=O)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q99436, P0DTD1 |
| Iupac Name | (E)-undec-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGBBVTAVILYDIO-MDZDMXLPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.101 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.293 |
| Synonyms | 2-undecenoic acid, trans-2-undecenoic acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | 2-Undecenoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9762801999999993 |
| Inchi | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+ |
| Smiles | CCCCCCCC/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1470943 - 2. Outgoing r'ship
FOUND_INto/from Dolichos Biflorus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dolichos Bulbosus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dolichos Cylindricus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dolichos Falcatus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dolichos Gladiatus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dolichos Pruriens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dolichos Sinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dolichos Trilobus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Lablab Purpurens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lablab Semen (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128