2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid

C12H16O6 — CID 170818730

IUPAC2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CO
InChIInChI=1S/C12H16O6/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12-14,17H,5-6H2,1H3,(H,15,16)
InChIKeyFIBYKUMIRIENDY-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.29
Rot. Bonds6

About 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid

2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid (PubChem CID 170818730) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
PubChem CID170818730
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C(O)C(O)CO
InChIInChI=1S/C12H16O6/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12-14,17H,5-6H2,1H3,(H,15,16)
InChIKeyFIBYKUMIRIENDY-UHFFFAOYSA-N
XLogP-0.29
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic 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

4-[5-(carboxymethyl)-2-methoxyphenyl]-3,4-dihydroxybutanoic acid
CID 171878567
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-hydroxy-3-methoxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818456
2-[4-(3-amino-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170828561
2-[3-(1,2-dihydroxy-3-sulfanylpropyl)-4-hydroxyphenyl]acetic acid
CID 170820479

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid (CID 170818730) is 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid is COc1ccc(CC(=O)O)cc1C(O)C(O)CO.
What is the InChIKey of 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid?
The InChIKey is FIBYKUMIRIENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-18-10-3-2-7(5-11(15)16)4-8(10)12(17)9(14)6-13/h2-4,9,12-14,17H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid?
2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid has a molecular weight of 256.25 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(1,2,3-trihydroxypropyl)phenyl]acetic acid is sourced from PubChem (CID 170818730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).