[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate

C17H22O3 — CID 135041276

IUPAC[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate
SMILESCC1=C(CC(CO)OC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(12-18)20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3
InChIKeyAIUREEJSSZLHPO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.48
Rot. Bonds5

About [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate

[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate (PubChem CID 135041276) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate
PubChem CID135041276
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate
SMILESCC1=C(CC(CO)OC(=O)c2ccccc2)CCCC1
InChIInChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(12-18)20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3
InChIKeyAIUREEJSSZLHPO-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate?
The IUPAC name of [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate (CID 135041276) is [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate.
What is the SMILES notation for [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate?
The canonical SMILES for [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate is CC1=C(CC(CO)OC(=O)c2ccccc2)CCCC1.
What is the InChIKey of [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate?
The InChIKey is AIUREEJSSZLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-13-7-5-6-10-15(13)11-16(12-18)20-17(19)14-8-3-2-4-9-14/h2-4,8-9,16,18H,5-7,10-12H2,1H3.
What are the key properties of [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate?
[1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(2-methylcyclohexen-1-yl)propan-2-yl] benzoate is sourced from PubChem (CID 135041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).