4-methoxybenzoate

C8H7O3- — CID 3783514

IUPAC4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyZEYHEAKUIGZSGI-UHFFFAOYSA-M
MW151.14 g/mol
LogP0.06
Rot. Bonds2

About 4-methoxybenzoate

4-methoxybenzoate (PubChem CID 3783514) has the molecular formula C8H7O3- and a molecular weight of 151.14 g/mol. Its IUPAC name is 4-methoxybenzoate.

Molecular Properties

Compound Name4-methoxybenzoate
PubChem CID3783514
Molecular FormulaC8H7O3-
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyZEYHEAKUIGZSGI-UHFFFAOYSA-M
XLogP0.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxybenzoate 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 4-methoxybenzoate?
The IUPAC name of 4-methoxybenzoate (CID 3783514) is 4-methoxybenzoate.
What is the SMILES notation for 4-methoxybenzoate?
The canonical SMILES for 4-methoxybenzoate is COc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-methoxybenzoate?
The InChIKey is ZEYHEAKUIGZSGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1.
What are the key properties of 4-methoxybenzoate?
4-methoxybenzoate has a molecular weight of 151.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzoate is sourced from PubChem (CID 3783514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).