1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one

C12H18O — CID 57239950

IUPAC1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C=CCCC1(C)C
InChIInChI=1S/C12H18O/c1-4-7-11(13)10-8-5-6-9-12(10,2)3/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyPOWFPVLCJGLXIS-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.12
Rot. Bonds2

About 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one

1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one (PubChem CID 57239950) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
PubChem CID57239950
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1C=CCCC1(C)C
InChIInChI=1S/C12H18O/c1-4-7-11(13)10-8-5-6-9-12(10,2)3/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyPOWFPVLCJGLXIS-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethylcyclohex-2-en-1-ol
CID 550886
(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 21263746
(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
CID 54477396
1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 69302793
(E)-1-[(6R)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 59112891
1-(2,4,6,6-tetramethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 70588063
1-(9-methylspiro[4.5]dec-6-en-10-yl)but-2-en-1-one
CID 68725545
1-(1,2,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 67528892
4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
CID 57469444
4,4-dimethyl-3-propylcyclohexene
CID 91487775
(1S,4Z,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1S,4E,6S)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid);(1R,4Z,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid;bis((1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylic acid)
CID 167557842
(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
CID 59304075

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The IUPAC name of 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one (CID 57239950) is 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one is CC=CC(=O)C1C=CCCC1(C)C.
What is the InChIKey of 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The InChIKey is POWFPVLCJGLXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-7-11(13)10-8-5-6-9-12(10,2)3/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one?
1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one has a molecular weight of 178.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 57239950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).