3-Hexenyl lactate, (3Z)-
PubChem CID: 5364231
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| Compound Synonyms | cis-3-Hexenyl lactate, 61931-81-5, [(Z)-hex-3-enyl] 2-hydroxypropanoate, (Z)-3-Hexenyl lactate, (Z)-Hex-3-en-1-yl 2-hydroxypropanoate, (Z)-Hex-3-enyl lactate, 3-Hexenyl lactate, (Z)-, FEMA No. 3690, 3-Hexenyl lactate, cis-, cis-3-Hexenyllactate, 3-Hexenyl lactate, (3Z)-, 3-Hexenyl 2-hydroxypropanoate, cis-, Propanoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester, cis-3-Hexenyl lactate (natural), Propanoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-, EINECS 263-337-4, 55ET6N4SAG, Lactic Acid cis-3-Hexen-1-yl Ester, (3Z)-hex-3-en-1-yl 2-hydroxypropanoate, AI3-35962, Propanoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester, DTXSID20886469, CIS-3-HEXENYL LACTATE [FHFI], (+/-)-(Z)-3-HEXENYL LACTATE, UNII-55ET6N4SAG, Lactic acid cis-3-hexenyl ester, 3Z-Hexenyl Lactate, MFCD00036495, , cis, -3-Hexenyl lactate, (3Z)-3-hexenyl lactate, cis-3-Hexen-1-yl Lactate, SCHEMBL873161, FEMA 3690, NNLLMULULOBXBY-PLNGDYQASA-, CHEBI:171942, DTXCID701025793, LCA93181, AKOS027320522, cis-3-Hexenyl lactate, >=98%, FG, (3Z)-3-Hexenyl 2-hydroxypropanoate #, AS-63425, L0108, NS00012584, cis-3-Hexenyl lactate, natural, >=97%, FG, D91247, Q27261305, 263-337-4, InChI=1/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CC/C=CCCOC=O)CO)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in cognac. Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] 2-hydroxypropanoate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O3 |
| Inchi Key | NNLLMULULOBXBY-PLNGDYQASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cis-3-Hexenyl lactate, FEMA 3690, cis-3-Hexenyl lactic acid, (3Z)-Hex-3-en-1-yl 2-hydroxypropanoic acid, cis-3-hexenyl lactate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, CO, COC(C)=O |
| Compound Name | 3-Hexenyl lactate, (3Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| 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/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4- |
| Smiles | CC/C=C\CCOC(=O)C(C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9770972795006