2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one

C14H20O4 — CID 16736820

IUPAC2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(C)=O)=C1O
InChIInChI=1S/C14H20O4/c1-5-9-11(16)10(8(4)15)13(18)14(6-2,7-3)12(9)17/h16-17H,5-7H2,1-4H3
InChIKeyXJWRUJHZBBZGDW-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.00
Rot. Bonds4

About 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one

2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one (PubChem CID 16736820) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one
PubChem CID16736820
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one
SMILESCCC1=C(O)C(CC)(CC)C(=O)C(C(C)=O)=C1O
InChIInChI=1S/C14H20O4/c1-5-9-11(16)10(8(4)15)13(18)14(6-2,7-3)12(9)17/h16-17H,5-7H2,1-4H3
InChIKeyXJWRUJHZBBZGDW-UHFFFAOYSA-N
XLogP3.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.00
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
Adlupulone
CID 9909740
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
albaspidin P-P
CID 14378645
Albaspidin AA
CID 14378646
4-[(5-Butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
CID 25096732
Albaspidin AP
CID 25096734
3,5-Dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 70584152

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one (CID 16736820) is 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one is CCC1=C(O)C(CC)(CC)C(=O)C(C(C)=O)=C1O.
What is the InChIKey of 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one?
The InChIKey is XJWRUJHZBBZGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-9-11(16)10(8(4)15)13(18)14(6-2,7-3)12(9)17/h16-17H,5-7H2,1-4H3.
What are the key properties of 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one?
2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one has a molecular weight of 252.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,6,6-triethyl-3,5-dihydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 16736820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).