3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

C14H20O4 — CID 127043085

IUPAC3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C14H20O4/c1-7(2)6-9(15)10-11(16)8(3)12(17)14(4,5)13(10)18/h7,16-17H,6H2,1-5H3
InChIKeyGZMXTTXUQOHRQC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds3

About 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 127043085) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID127043085
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C14H20O4/c1-7(2)6-9(15)10-11(16)8(3)12(17)14(4,5)13(10)18/h7,16-17H,6H2,1-5H3
InChIKeyGZMXTTXUQOHRQC-UHFFFAOYSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Lupulone
CID 68051
Colupulone
CID 373677
4,4'-Methylenebis(2-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)
CID 42738
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 5325550
Adlupulone
CID 9909740
5-Hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6428441
5-Hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25202387
3,5-Dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 15659417
6,6-Diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 15659418
5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione
CID 6482356
4-Acetyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 13279457
albaspidin P-P
CID 14378645

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one (CID 127043085) is 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is GZMXTTXUQOHRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)6-9(15)10-11(16)8(3)12(17)14(4,5)13(10)18/h7,16-17H,6H2,1-5H3.
What are the key properties of 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4,6,6-trimethyl-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 127043085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).