4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

C13H22O — CID 519382

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
InChIKeyQJJDNZGPQDGNDX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds3

About 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one (PubChem CID 519382) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
PubChem CID519382
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
InChIKeyQJJDNZGPQDGNDX-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

beta-HOMOCYCLOCITRAL
CID 61124
beta-DAMASCONE
CID 5374527
Tetrahydro-pseudo-ionone
CID 102604
1-(1,2,3,4,5,6,7,8-Octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone
CID 108242
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289
Dihydrodehydro-beta-ionone
CID 577126
(+-)-Cashmeran
CID 92292
Dihydro-alpha-ionone
CID 35821
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 32052
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606
5-Octen-2-one, 6-methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 5363699
3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 105426

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one (CID 519382) is 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one is CC(=O)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The InChIKey is QJJDNZGPQDGNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one is sourced from PubChem (CID 519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).