Citronellyl valerate
PubChem CID: 61416
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| Compound Synonyms | CITRONELLYL VALERATE, 7540-53-6, Citronellyl pentanoate, 3,7-dimethyloct-6-enyl pentanoate, Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester, Pentanoic acid, 3,7-dimethyl-6-octenyl ester, 3,7-Dimethyloct-6-enyl valerate, FEMA No. 2317, UNII-43TPH8V20B, 3,7-Dimethyl-6-octen-1-yl valerate, 43TPH8V20B, EINECS 231-416-2, 3,7-dimethyloct-6-en-1-yl pentanoate, 3,7-Dimethyl-6-octen-1-yl pentanoate, AI3-24388, FEMA 2317, DTXSID00864088, Valeric acid, 3,7-dimethyl-6-octen-1-yl ester, CITRONELLYL VALERATE [FHFI], (+/-)-CITRONELLYL VALERATE, CITRONELLYL VALERATE, (+/-)-, Citronellyl pentanoic acid, SCHEMBL310419, DTXCID90812639, CHEBI:171851, LMFA07010819, E469, DB-254260, NS00047107, Q27258668 |
|---|---|
| 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 | CCCCC=O)OCCCCCC=CC)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Constituent of Boronia citriodora essence. Citronellyl pentanoate is found in herbs and spices. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloct-6-enyl pentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFOJEJPZUVQHEH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -5.378 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.803 |
| Synonyms | 3,7-Dimethyl-6-octen-1-yl pentanoate, 3,7-Dimethyl-6-octen-1-yl valerate, 3,7-Dimethyloct-6-enyl valerate, Citronellyl pentanoate, Citronellyl valerate, E469, FEMA 2317, Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester, Pentanoic acid, 3,7-dimethyl-6-octenyl ester, Valeric acid, 3,7-dimethyl-6-octen-1-yl ester, Citronellyl pentanoic acid, e469, citronellyl valerate |
| Substituent Name | Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Citronellyl valerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.908599399999999 |
| Inchi | InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3 |
| Smiles | CCCCC(=O)OCCC(C)CCC=C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1085813 - 2. Outgoing r'ship
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