1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone

C11H16O — CID 6451733

IUPAC1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C11H16O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6H,7H2,1-4H3
InChIKeyRECXXYXUQURUOK-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds1

About 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone

1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 6451733) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone
PubChem CID6451733
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone
SMILESCC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C11H16O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6H,7H2,1-4H3
InChIKeyRECXXYXUQURUOK-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isophorone
CID 6544
beta-Damascenone
CID 5366074
Beta methyl ionone
CID 5375218
Delta-Damascone
CID 5365916
beta-ISOMETHYLIONONE
CID 5372195
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
(4Z)-4-((E)-but-2-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437599
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289
Dihydrodehydro-beta-ionone
CID 577126
3,5-Di-tert-butyl-1,2-benzoquinone
CID 76915
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenone
CID 62002
2,6,6-Trimethyl-2-cyclohexen-1-one
CID 88332

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone (CID 6451733) is 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone is CC(=O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is RECXXYXUQURUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h5-6H,7H2,1-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone?
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 164.25 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 6451733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).