(2,3-dimethylphenyl) 3-cyclopentylpropanoate

C16H22O2 — CID 91711335

IUPAC(2,3-dimethylphenyl) 3-cyclopentylpropanoate
SMILESCc1cccc(OC(=O)CCC2CCCC2)c1C
InChIInChI=1S/C16H22O2/c1-12-6-5-9-15(13(12)2)18-16(17)11-10-14-7-3-4-8-14/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3
InChIKeyWADHQKLYUCHLGE-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.18
Rot. Bonds4

About (2,3-dimethylphenyl) 3-cyclopentylpropanoate

(2,3-dimethylphenyl) 3-cyclopentylpropanoate (PubChem CID 91711335) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 3-cyclopentylpropanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 3-cyclopentylpropanoate
PubChem CID91711335
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2,3-dimethylphenyl) 3-cyclopentylpropanoate
SMILESCc1cccc(OC(=O)CCC2CCCC2)c1C
InChIInChI=1S/C16H22O2/c1-12-6-5-9-15(13(12)2)18-16(17)11-10-14-7-3-4-8-14/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3
InChIKeyWADHQKLYUCHLGE-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3-dimethylphenyl) 3-cyclopentylpropanoate 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

(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
CID 86929341
bis(2,3-dimethylphenyl) decanedioate
CID 91711524
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
3-cyclopentyl-1-(2,3-dimethylphenyl)propan-1-one
CID 114970182
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2521687
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,5-dichlorophenyl) 3-cyclopentylpropanoate
CID 91712465
N-(cyclopentylmethyl)-2-(2,3-dimethylphenoxy)ethanamine
CID 62572121
2-[2-[2-(3-cyclohexylpropanoyloxy)ethoxy]phenoxy]ethyl 3-cyclohexylpropanoate
CID 160894187

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 3-cyclopentylpropanoate?
The IUPAC name of (2,3-dimethylphenyl) 3-cyclopentylpropanoate (CID 91711335) is (2,3-dimethylphenyl) 3-cyclopentylpropanoate.
What is the SMILES notation for (2,3-dimethylphenyl) 3-cyclopentylpropanoate?
The canonical SMILES for (2,3-dimethylphenyl) 3-cyclopentylpropanoate is Cc1cccc(OC(=O)CCC2CCCC2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 3-cyclopentylpropanoate?
The InChIKey is WADHQKLYUCHLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-6-5-9-15(13(12)2)18-16(17)11-10-14-7-3-4-8-14/h5-6,9,14H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 3-cyclopentylpropanoate?
(2,3-dimethylphenyl) 3-cyclopentylpropanoate has a molecular weight of 246.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 3-cyclopentylpropanoate is sourced from PubChem (CID 91711335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).