3-heptoxybenzoic acid

C14H20O3 — CID 14368760

IUPAC3-heptoxybenzoic acid
SMILESCCCCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKeyFOFZVIUYGPBWLV-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.73
Rot. Bonds8

About 3-heptoxybenzoic acid

3-heptoxybenzoic acid (PubChem CID 14368760) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-heptoxybenzoic acid.

Molecular Properties

Compound Name3-heptoxybenzoic acid
PubChem CID14368760
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-heptoxybenzoic acid
SMILESCCCCCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)
InChIKeyFOFZVIUYGPBWLV-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-heptoxybenzoic 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 3-heptoxybenzoic acid?
The IUPAC name of 3-heptoxybenzoic acid (CID 14368760) is 3-heptoxybenzoic acid.
What is the SMILES notation for 3-heptoxybenzoic acid?
The canonical SMILES for 3-heptoxybenzoic acid is CCCCCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-heptoxybenzoic acid?
The InChIKey is FOFZVIUYGPBWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16).
What are the key properties of 3-heptoxybenzoic acid?
3-heptoxybenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxybenzoic acid is sourced from PubChem (CID 14368760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).