4-deuterio-3,5-dimethoxybenzoic acid

C9H10O4 — CID 11159692

IUPAC4-deuterio-3,5-dimethoxybenzoic acid
SMILES[2H]c1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)/i5D
InChIKeyIWPZKOJSYQZABD-UICOGKGYSA-N
MW183.18 g/mol
LogP1.40
Rot. Bonds3

About 4-deuterio-3,5-dimethoxybenzoic acid

4-deuterio-3,5-dimethoxybenzoic acid (PubChem CID 11159692) has the molecular formula C9H10O4 and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-deuterio-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-deuterio-3,5-dimethoxybenzoic acid
PubChem CID11159692
Molecular FormulaC9H10O4
Molecular Weight183.18 g/mol
Exact Mass183.06
IUPAC Name4-deuterio-3,5-dimethoxybenzoic acid
SMILES[2H]c1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)/i5D
InChIKeyIWPZKOJSYQZABD-UICOGKGYSA-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 ≤ 500183.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
3-methoxy-5-pyrrolidin-1-ylbenzoic acid
CID 156591947
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
CID 150227287
3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
CID 168592799
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
3-(3-hydroxyprop-1-enyl)-5-methoxybenzoic acid
CID 169453816
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-deuterio-3,5-dimethoxybenzoic acid (CID 11159692) is 4-deuterio-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-deuterio-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-deuterio-3,5-dimethoxybenzoic acid is [2H]c1c(OC)cc(C(=O)O)cc1OC.
What is the InChIKey of 4-deuterio-3,5-dimethoxybenzoic acid?
The InChIKey is IWPZKOJSYQZABD-UICOGKGYSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)/i5D.
What are the key properties of 4-deuterio-3,5-dimethoxybenzoic acid?
4-deuterio-3,5-dimethoxybenzoic acid has a molecular weight of 183.18 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 4-deuterio-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 11159692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).