2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one

C20H24O8 — CID 162169030

IUPAC2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
SMILESCC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/2C10H12O4/c2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-5,11-12,14H,1-2H3
InChIKeyZNNLPMHVVSWXLT-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one

2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one (PubChem CID 162169030) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
PubChem CID162169030
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
SMILESCC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/2C10H12O4/c2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-5,11-12,14H,1-2H3
InChIKeyZNNLPMHVVSWXLT-UHFFFAOYSA-N
XLogP3.28
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 81252335
2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
CID 166714506
1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
CID 165086770
2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propan-1-one
CID 15659412
3,4,5-trihydroxybenzoic acid
CID 370
1-(3-amino-4-hydroxyphenyl)-2-methylpropan-1-one
CID 82064058
1-[2-hydroxy-4-(2-methylpropanoyl)phenyl]-1-(2-hydroxyphenyl)-3-methylbutan-2-one
CID 175071986
CID 173368262
CID 173368262
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 59932058

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The IUPAC name of 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one (CID 162169030) is 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one is CC(C)C(=O)c1cc(O)c(O)c(O)c1.CC(C)C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The InChIKey is ZNNLPMHVVSWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O4/c2*1-5(2)9(13)6-3-7(11)10(14)8(12)4-6/h2*3-5,11-12,14H,1-2H3.
What are the key properties of 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one has a molecular weight of 392.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 162169030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).