2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid

C13H14O7 — CID 170564927

IUPAC2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
SMILESCOc1cccc(C(CC(=O)O)(CC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H14O7/c1-20-9-4-2-3-8(5-9)13(12(18)19,6-10(14)15)7-11(16)17/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyLWRHBNZHHBUPBI-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.97
Rot. Bonds7

About 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid

2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid (PubChem CID 170564927) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
PubChem CID170564927
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Name2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid
SMILESCOc1cccc(C(CC(=O)O)(CC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H14O7/c1-20-9-4-2-3-8(5-9)13(12(18)19,6-10(14)15)7-11(16)17/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyLWRHBNZHHBUPBI-UHFFFAOYSA-N
XLogP0.97
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-amino-2-(3-methoxyphenyl)propanoic acid
CID 4018837
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
3-(3-methoxyphenyl)-3-piperidin-1-ylbutanoic acid
CID 64527215
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
(1S)-1-(3-methoxyphenyl)-1-phenylethanol
CID 29415940

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid (CID 170564927) is 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid is COc1cccc(C(CC(=O)O)(CC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid?
The InChIKey is LWRHBNZHHBUPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7/c1-20-9-4-2-3-8(5-9)13(12(18)19,6-10(14)15)7-11(16)17/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid?
2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 170564927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).