2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid

C9H10O5 — CID 141381031

IUPAC2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
SMILESCOc1cc(O)c(O)cc1CC(=O)O
InChIInChI=1S/C9H10O5/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)
InChIKeyOQVAWXBUZSTZHN-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.73
Rot. Bonds3

About 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid

2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid (PubChem CID 141381031) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
PubChem CID141381031
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
SMILESCOc1cc(O)c(O)cc1CC(=O)O
InChIInChI=1S/C9H10O5/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13)
InChIKeyOQVAWXBUZSTZHN-UHFFFAOYSA-N
XLogP0.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-(6-methoxy-2H-benzotriazol-5-yl)acetic acid
CID 175360709
2,5-diethyl-4-methoxyphenol
CID 162375149
2-(2-fluoro-3-hydroxy-5,6-dimethoxyphenyl)acetic acid
CID 117331962
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
CID 117409770
2-(7-chloro-3-methoxynaphthalen-2-yl)acetic acid
CID 117380053
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid (CID 141381031) is 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid is COc1cc(O)c(O)cc1CC(=O)O.
What is the InChIKey of 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid?
The InChIKey is OQVAWXBUZSTZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-14-8-4-7(11)6(10)2-5(8)3-9(12)13/h2,4,10-11H,3H2,1H3,(H,12,13).
What are the key properties of 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid?
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid has a molecular weight of 198.17 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 141381031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).