3,4-dimethoxybenzoic acid

C9H10O4 — CID 7121

IUPAC3,4-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyDAUAQNGYDSHRET-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.40
Rot. Bonds3

About 3,4-dimethoxybenzoic acid

3,4-dimethoxybenzoic acid (PubChem CID 7121) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name3,4-dimethoxybenzoic acid
PubChem CID7121
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3,4-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyDAUAQNGYDSHRET-UHFFFAOYSA-N
XLogP1.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzoic acid?
The IUPAC name of 3,4-dimethoxybenzoic acid (CID 7121) is 3,4-dimethoxybenzoic acid.
What is the SMILES notation for 3,4-dimethoxybenzoic acid?
The canonical SMILES for 3,4-dimethoxybenzoic acid is COc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3,4-dimethoxybenzoic acid?
The InChIKey is DAUAQNGYDSHRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethoxybenzoic acid?
3,4-dimethoxybenzoic acid has a molecular weight of 182.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzoic acid is sourced from PubChem (CID 7121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).