Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
PubChem CID: 28358
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| Compound Synonyms | 17162-29-7, MENTHYL LACTATE, l-Menthyl lactate, (-)-menthyl lactate, Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, 59259-38-0, 2-Isopropyl-5-methylcyclohexyl 2-hydroxypropanoate, 5-methyl-2-(propan-2-yl)cyclohexyl 2-hydroxypropanoate, (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate, EINECS 241-218-8, 5-Methyl-2-(1-methylethyl)cyclohexyl lactate, 185915-25-7, (R)-(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2-hydroxypropanoate, SCHEMBL81703, DTXSID00864740, CHEBI:174175, UJNOLBSYLSYIBM-UHFFFAOYSA-N, 2-Hydroxypropanoic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester, BBL018839, MFCD00589639, STK043854, AKOS005384179, SB48020, SY053249, VS-06793, DB-017842, DB-053942, DB-064825, CS-0448351, NS00006981, D97811, 2-Isopropyl-5-methylcyclohexyl2-hydroxypropanoate, 1-Methyl-4-isopropyl-3-(2-hydroxypropionate)cyclohexanol, 241-218-8, Lactic acid menthyl ester, (R)-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl) 2-hydroxypropanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCCC6)OC=O)CO)C)))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxypropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24O3 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | UJNOLBSYLSYIBM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | menthyl lactate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Propanoic acid, 2-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester |
| Exact Mass | 228.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 228.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3 |
| Smiles | CC1CCC(C(C1)OC(=O)C(C)O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573