2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid

C19H26O4 — CID 141194857

IUPAC2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1
InChIInChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21)
InChIKeyFVLJXUGRSWZABS-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid

2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid (PubChem CID 141194857) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
PubChem CID141194857
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1
InChIInChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21)
InChIKeyFVLJXUGRSWZABS-UHFFFAOYSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid 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 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The IUPAC name of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid (CID 141194857) is 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid.
What is the SMILES notation for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The canonical SMILES for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid is O=C(O)COC(=O)c1ccccc1CCCCC1CCCCC1.
What is the InChIKey of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
The InChIKey is FVLJXUGRSWZABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c20-18(21)14-23-19(22)17-13-7-6-12-16(17)11-5-4-10-15-8-2-1-3-9-15/h6-7,12-13,15H,1-5,8-11,14H2,(H,20,21).
What are the key properties of 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid?
2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid has a molecular weight of 318.41 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid is sourced from PubChem (CID 141194857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).