1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone

C10H12O3 — CID 117278320

IUPAC1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(O)c1O
InChIInChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)9(12)6(5)2/h4,12-13H,1-3H3
InChIKeyOUWJBPGZDYELBC-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.92
Rot. Bonds1

About 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone

1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone (PubChem CID 117278320) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
PubChem CID117278320
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(C)c(O)c1O
InChIInChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)9(12)6(5)2/h4,12-13H,1-3H3
InChIKeyOUWJBPGZDYELBC-UHFFFAOYSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3,4-trihydroxy-5-methylphenyl)ethanone
CID 56838439
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
CID 175169696
1-(4-bromo-3-hydroxy-2,5-dimethylphenyl)ethanone
CID 84801902
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
ethane;1-(2,3,5-trimethylphenyl)ethanone
CID 145375991
1-(5-ethyl-2,3,4-trihydroxyphenyl)ethanone
CID 12958459
methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
CID 165349168
1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 12616793
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
1-(5-chloro-4-fluoro-2-hydroxy-3-methylphenyl)ethanone
CID 89425768

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone (CID 117278320) is 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone is CC(=O)c1cc(C)c(C)c(O)c1O.
What is the InChIKey of 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone?
The InChIKey is OUWJBPGZDYELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)9(12)6(5)2/h4,12-13H,1-3H3.
What are the key properties of 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone?
1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone has a molecular weight of 180.20 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone is sourced from PubChem (CID 117278320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).