2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid

C12H14O7 — CID 171864667

IUPAC2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H14O7/c1-18-6-3-4-7(11(15)16)8(5-6)9(13)10(14)12(17)19-2/h3-5,9-10,13-14H,1-2H3,(H,15,16)
InChIKeyXMVIBPYKRGHCSI-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.04
Rot. Bonds5

About 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid

2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid (PubChem CID 171864667) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
PubChem CID171864667
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
SMILESCOC(=O)C(O)C(O)c1cc(OC)ccc1C(=O)O
InChIInChI=1S/C12H14O7/c1-18-6-3-4-7(11(15)16)8(5-6)9(13)10(14)12(17)19-2/h3-5,9-10,13-14H,1-2H3,(H,15,16)
InChIKeyXMVIBPYKRGHCSI-UHFFFAOYSA-N
XLogP-0.04
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic 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-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
methyl 2,3-dihydroxy-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171865335
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid?
The IUPAC name of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid (CID 171864667) is 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid is COC(=O)C(O)C(O)c1cc(OC)ccc1C(=O)O.
What is the InChIKey of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid?
The InChIKey is XMVIBPYKRGHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-18-6-3-4-7(11(15)16)8(5-6)9(13)10(14)12(17)19-2/h3-5,9-10,13-14H,1-2H3,(H,15,16).
What are the key properties of 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid?
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid has a molecular weight of 270.24 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid is sourced from PubChem (CID 171864667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).