4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

C12H16O4 — CID 537788

IUPAC4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,14,16H,4-5H2,1-3H3
InChIKeyLXPBTEXCIZJAOX-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.22
Rot. Bonds3

About 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 537788) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID537788
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,14,16H,4-5H2,1-3H3
InChIKeyLXPBTEXCIZJAOX-UHFFFAOYSA-N
XLogP2.22
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (CID 537788) is 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is CCCC(=O)C1=C(O)C(C)(C)C(=O)C=C1O.
What is the InChIKey of 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is LXPBTEXCIZJAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-7(13)10-8(14)6-9(15)12(2,3)11(10)16/h6,14,16H,4-5H2,1-3H3.
What are the key properties of 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 537788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).