Citronellyl 2-methylbut-2-enoate, (2E)-
PubChem CID: 6386037
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| Compound Synonyms | Citronellyl tiglate, 24717-85-9, Citronellyl trans-2-methyl-2-butenoate, W3KE673ROS, 3,7-Dimethyl-6-octenyl 2-methylcrotonate, EINECS 246-426-2, 3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester, (2E)-, Citronellyl 2-methylbut-2-enoate, (2E)-, DTXSID3051911, FEMA NO. 4295, 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-, 3,7-dimethyloct-6-en-1-yl (2E)-2-methylbut-2-enoate, (+/-)-CITRONELLYL TRANS-2-METHYL-2-BUTENOATE, CITRONELLYL TRANS-2-METHYL-2-BUTENOATE [FHFI], CITRONELLYL TRANS-2-METHYL-2-BUTENOATE, (+/-)-, 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (2E)-, E-Citronellyl tiglate, 3,7-dimethyloct-6-en-1-yl 2-methylbut-2-enoate, UNII-W3KE673ROS, DTXSID3047556, SCHEMBL873826, DTXCID1027556, DTXCID8030473, SCHEMBL16356747, UCFQYMKLDPWFHZ-MKMNVTDBSA-N, Tox21_302553, LMFA07010821, AKOS025294991, (2E)-citronellyl 2-methylbut-2-enoate, NCGC00256743-01, CAS-255714-11-5, NS00012239, (E)-3,7-dimethyloct-6-enyl 2-methylbut-2-enoate, 3,7-Dimethyl-6-octenyl (2Z)-2-methyl-2-butenoate, Q27292256 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C/C=C/C=O)OCCCCCC=CC)C)))))C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl (E)-2-methylbut-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Inchi Key | UCFQYMKLDPWFHZ-MKMNVTDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3,7-Dimethyl-6-octenyl (2Z)-2-methyl-2-butenoate, 3,7-Dimethyl-6-octenyl 2-methylcrotonate, Citronellyl tiglate, E-citronellyl tiglate, Citronellyl trans-2-methyl-2-butenoic acid, e-Citronellyl tiglate, citronellyl tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C |
| Compound Name | Citronellyl 2-methylbut-2-enoate, (2E)- |
| Kingdom | Organic compounds |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+ |
| Smiles | C/C=C(\C)/C(=O)OCCC(C)CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477 - 3. Outgoing r'ship
FOUND_INto/from Pelargonium Exstipulatum (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<391::aid-ffj929>3.0.co;2-w - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<391::aid-ffj929>3.0.co;2-w - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3390 - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Odoratissimum (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<391::aid-ffj929>3.0.co;2-w