3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C12H16O4 — CID 14057341

IUPAC3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C12H16O4/c1-6(2)10(15)9-7(13)5-8(14)12(3,4)11(9)16/h5-6,13,16H,1-4H3
InChIKeyQKHNCTUXZBGRSP-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.07
Rot. Bonds2

About 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 14057341) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID14057341
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C12H16O4/c1-6(2)10(15)9-7(13)5-8(14)12(3,4)11(9)16/h5-6,13,16H,1-4H3
InChIKeyQKHNCTUXZBGRSP-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 14057341) is 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC(C)C(=O)C1=C(O)C(C)(C)C(=O)C=C1O.
What is the InChIKey of 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is QKHNCTUXZBGRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(2)10(15)9-7(13)5-8(14)12(3,4)11(9)16/h5-6,13,16H,1-4H3.
What are the key properties of 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-6,6-dimethyl-4-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14057341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).