1-(2,3,4-trihydroxy-5-methylphenyl)ethanone

C9H10O4 — CID 56838439

IUPAC1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(O)c(O)c1O
InChIInChI=1S/C9H10O4/c1-4-3-6(5(2)10)8(12)9(13)7(4)11/h3,11-13H,1-2H3
InChIKeyMFXSKNWADYCDSM-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.31
Rot. Bonds1

About 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone

1-(2,3,4-trihydroxy-5-methylphenyl)ethanone (PubChem CID 56838439) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
PubChem CID56838439
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-(2,3,4-trihydroxy-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(O)c(O)c1O
InChIInChI=1S/C9H10O4/c1-4-3-6(5(2)10)8(12)9(13)7(4)11/h3,11-13H,1-2H3
InChIKeyMFXSKNWADYCDSM-UHFFFAOYSA-N
XLogP1.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.31
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

1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
CID 117278320
1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
CID 12958459
1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 12616793
1-(4-bromo-3-hydroxy-2,5-dimethylphenyl)ethanone
CID 84801902
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
3-acetyl-2-hydroxy-5-methylbenzoyl chloride
CID 119092353
1-(2-hydroxy-3-iodo-5-methylphenyl)ethanone
CID 15495651
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
1-(4,5-dimethyl-2-sulfanylphenyl)ethanone
CID 130137149
1-(3-acetyl-5-tert-butyl-2-hydroxyphenyl)ethanone
CID 71295421

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone?
The IUPAC name of 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone (CID 56838439) is 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone is CC(=O)c1cc(C)c(O)c(O)c1O.
What is the InChIKey of 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone?
The InChIKey is MFXSKNWADYCDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-3-6(5(2)10)8(12)9(13)7(4)11/h3,11-13H,1-2H3.
What are the key properties of 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone?
1-(2,3,4-trihydroxy-5-methylphenyl)ethanone has a molecular weight of 182.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trihydroxy-5-methylphenyl)ethanone is sourced from PubChem (CID 56838439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).