3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid

C13H16O6 — CID 117424082

IUPAC3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CCCC(=O)O)c1OC
InChIInChI=1S/C13H16O6/c1-18-10-7-9(13(16)17)6-8(12(10)19-2)4-3-5-11(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXOKKCOXTKWXNOE-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.81
Rot. Bonds7

About 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid

3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid (PubChem CID 117424082) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
PubChem CID117424082
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CCCC(=O)O)c1OC
InChIInChI=1S/C13H16O6/c1-18-10-7-9(13(16)17)6-8(12(10)19-2)4-3-5-11(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXOKKCOXTKWXNOE-UHFFFAOYSA-N
XLogP1.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-[2,5-dimethoxy-3-(methoxymethyl)phenyl]butanoic acid
CID 117424486
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
3-methoxy-5-(methylsulfanylmethyl)-4-(3,4,5-trimethoxybenzoyl)oxybenzoic acid
CID 91678161

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid (CID 117424082) is 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(CCCC(=O)O)c1OC.
What is the InChIKey of 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid?
The InChIKey is XOKKCOXTKWXNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-18-10-7-9(13(16)17)6-8(12(10)19-2)4-3-5-11(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid?
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 117424082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).