Methyl cyclohexanecarboxylate
PubChem CID: 20748
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| Compound Synonyms | Methyl cyclohexanecarboxylate, 4630-82-4, Methyl cyclohexanoate, CYCLOHEXANECARBOXYLIC ACID, METHYL ESTER, Hexahydrobenzoic acid methyl ester, Methyl cyclohexylcarboxylate, Methyl cyclohexylformate, Methyl hexahydrobenzoate, Cyclohexanecarboxylic Acid Methyl Ester, FEMA No. 3568, vanilla carboxylate, EINECS 225-050-2, BRN 1306359, AI3-04803, UNII-96144H696Q, c-C6H11COOCH3, Methyl ester of cyclohexanecarboxylic acid, 96144H696Q, DTXSID9074303, CHEBI:88845, FEMA 3568, 4-09-00-00017 (Beilstein Handbook Reference), CyclohexanecarboxylicAcidMethylEster-d11, METHYL CYCLOHEXANECARBOXYLATE [FHFI], methyl cyclohexane carboxylate, methylcyclohexanecarboxylate, MFCD00001458, methyl cyclohexancarboxylate, methylcyclohexane carboxylate, SCHEMBL18552, methyl cyclohexane-carboxylate, methyl-cyclohexane carboxylate, DTXCID8040486, Methyl cyclohexanecarboxylate, 98%, s6299, AKOS008903582, Methyl cyclohexanecarboxylate, >=98%, CS-W007704, HY-W007704, Cyclohexane carboxylic acid methyl ester, cyclohexane-carboxylic acid methyl ester, cyclohexane carboxylic acid, methyl ester, AS-13138, DB-051370, NS00022207, D77686, EN300-130684, Q27160838, Z18267125, 225-050-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COC=O)CCCCCC6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl cyclohexanecarboxylate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | ZQWPRMPSCMSAJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Cyclohexanecarboxylic acid, methyl ester, FEMA 3568, Hexahydrobenzoic acid methyl ester, Methyl cyclohexanecarboxylate, Methyl cyclohexanoate, Methyl cyclohexylcarboxylate, Methyl cyclohexylformate, Methyl ester OF cyclohexanecarboxylic acid, Methyl hexahydrobenzoate, Cyclohexanecarboxylic acid methyl ester, Cyclohexanecarboxylate methyl ester, Cyclohexanecarboxylate, methyl ester, Hexahydrobenzoate methyl ester, Methyl cyclohexanoic acid, Methyl cyclohexylcarboxylic acid, Methyl cyclohexylformic acid, Methyl ester OF cyclohexanecarboxylate, Methyl hexahydrobenzoic acid, Methyl cyclohexanecarboxylic acid, methyl cyclohexane carboxylate |
| Substituent Name | Methyl ester, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl cyclohexanecarboxylate |
| Kingdom | Organic compounds |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
| Smiles | COC(=O)C1CCCCC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl esters |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468