benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid

C24H28O6 — CID 174482576

IUPACbenzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C15H20O2.C9H8O4/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyPBTOQEFQNVQSAO-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.09
Rot. Bonds6

About benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid

benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174482576) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebenzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174482576
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Namebenzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=C(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C15H20O2.C9H8O4/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyPBTOQEFQNVQSAO-UHFFFAOYSA-N
XLogP5.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
CID 67738318
benzyl 2-[(1S,3R)-3-(2-oxopyrrolidin-1-yl)cyclohexyl]acetate
CID 158443527
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid (CID 174482576) is benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.O=C(CC1CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is PBTOQEFQNVQSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C9H8O4/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid?
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 412.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174482576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).