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

C11H14O4 — CID 59932058

IUPAC2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O4/c1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,1-3H3
InChIKeyIJMURRVDOFLYEM-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.03
Rot. Bonds1

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

2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one (PubChem CID 59932058) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
PubChem CID59932058
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
SMILESCC(C)(C)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O4/c1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,1-3H3
InChIKeyIJMURRVDOFLYEM-UHFFFAOYSA-N
XLogP2.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one (CID 59932058) is 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one is CC(C)(C)C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
The InChIKey is IJMURRVDOFLYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-11(2,3)10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one?
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one has a molecular weight of 210.23 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 59932058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).