Cyclohexanecarboxylic acid
PubChem CID: 7413
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| Compound Synonyms | CYCLOHEXANECARBOXYLIC ACID, 98-89-5, Hexahydrobenzoic acid, Carboxycyclohexane, Cyclohexanoic acid, Cyclohexylcarboxylic acid, Benzoic acid, hexahydro-, Cyclohexylmethanoic acid, Cyclohexylformic acid, Cyclohexancarbonsaeure, FEMA No. 3531, Cyclohexane-1-carboxylate, Cyclohexane-carboxylic acid, 26764-36-3, MFCD00001461, Cyclohexadienecarboxylicacid, H9VKD9VL18, NSC-452, Cyclohexanecarboxylic acid, lead salt, 50825-29-1, CYCLOHEXANE CARBOXYLIC ACID, Cyclohexanecarboxylicacid, NSC 452, cyclohexyl carboxylic acid, EINECS 202-711-3, UNII-H9VKD9VL18, EPA Pesticide Chemical Code 112603, BRN 0970529, naphthenoic acid, AI3-01854, EINECS 256-790-4, hexahydro-benzoic acid, Cyelohexanecarboxylic acid, cyclohexane caboxylic acid, Cyclohexanecarboxylic acid, lead salt (1:?), cyclo-hexanecarboxylic acid, cycloh exanecarboxylic acid, cyclohexancarbonsäure, bmse000546, bmse000603, 4-Cyclohexylcarboxylic acid, EC 202-711-3, 1-cyclohexanecarboxylic acid, 4-cyclohexanecarboxylic acid, SCHEMBL6501, 1-cyclohexyl-carboxylic acid, SAMPL4, O6, cyclohexane-1-carboxylic acid, cyclohexane-4-carboxylic acid, 4-09-00-00016 (Beilstein Handbook Reference), NSC452, DTXSID8059180, CHEBI:36096, Cyclohexanecarboxylic acid, 98%, FEMA 3531, HY-Y1373R, NZNMSOFKMUBTKW-UHFFFAOYSA-, 7549-42-0 (calcium salt), BDBM197305, CS-D1501, HY-Y1373, STR02844, Cyclohexanecarboxylic acid (Standard), s6279, STL168520, AKOS000119768, CYCLOHEXANECARBOXYLIC ACID [MI], SB40629, CYCLOHEXANECARBOXYLIC ACID [FHFI], Cyclohexanecarboxylic acid, >=98%, FG, CYCLOHEXANECARBOXYLIC ACID [USP-RS], DB-016117, NS00001343, Cyclohexanecarboxylic acid, analytical standard, EN300-19834, C09822, P17799, Cyclohexanecarboxylic acid, purum, >=97.0% (GC), Q5198713, F2191-0111, Z104475698, 3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide, Cyclohexanecarboxylic acid, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCCCCC6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexanecarboxylic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | NZNMSOFKMUBTKW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Synonyms | 7549-42-0 (calcium salt), Benzoic acid, hexahydro-, Carboxycyclohexane, Cyclohexancarbonsaeure, Cyclohexane-1-carboxylate, Cyclohexane-1-carboxylic acid, Cyclohexanecarboxylate, Cyclohexanoate, Cyclohexanoic acid, Cyclohexylcarboxylate, Cyclohexylcarboxylic acid, Cyclohexylformate, Cyclohexylformic acid, Cyclohexylmethanoate, Cyclohexylmethanoic acid, FEMA 3531, hexahydro-Benzoic acid, Hexahydrobenzoate, Hexahydrobenzoic acid, Naphthenic acid, Naphthenoic acid, Cyclohexanecarboxylic acid, calcium salt, Cyclohexanecarboxylic acid, cobalt salt, Cyclohexanecarboxylic acid, lead salt, Cyclohexanecarboxylic acid, potassium salt, Cyclohexanecarboxylic acid, sodium salt, Cyclohexanecarboxylic acid, sodium salt, 11C-labeled, 7549-42-0 (Calcium salt), cyclohexanecarboxylic acid |
| Substituent Name | Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Cyclohexanecarboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| 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/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) |
| Smiles | C1CCC(CC1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acids |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699008