2-hexadecoxybenzoic acid

C23H38O3 — CID 4095443

IUPAC2-hexadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25)
InChIKeyZSTXTALVALLOGG-UHFFFAOYSA-N
MW362.55 g/mol
LogP7.24
Rot. Bonds17

About 2-hexadecoxybenzoic acid

2-hexadecoxybenzoic acid (PubChem CID 4095443) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-hexadecoxybenzoic acid.

Molecular Properties

Compound Name2-hexadecoxybenzoic acid
PubChem CID4095443
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-hexadecoxybenzoic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1C(=O)O
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25)
InChIKeyZSTXTALVALLOGG-UHFFFAOYSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexadecoxybenzoic 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-hexadecoxybenzoic acid?
The IUPAC name of 2-hexadecoxybenzoic acid (CID 4095443) is 2-hexadecoxybenzoic acid.
What is the SMILES notation for 2-hexadecoxybenzoic acid?
The canonical SMILES for 2-hexadecoxybenzoic acid is CCCCCCCCCCCCCCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-hexadecoxybenzoic acid?
The InChIKey is ZSTXTALVALLOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25).
What are the key properties of 2-hexadecoxybenzoic acid?
2-hexadecoxybenzoic acid has a molecular weight of 362.55 g/mol, XLogP of 7.24, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxybenzoic acid is sourced from PubChem (CID 4095443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).