1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone

C12H18O — CID 536539

IUPAC1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone
SMILESCC(=O)C1=C(C)CC2C(C1)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h10-11H,5-6H2,1-4H3
InChIKeyQENZMTLEYUHTIL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds1

About 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone

1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone (PubChem CID 536539) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone.

Molecular Properties

Compound Name1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone
PubChem CID536539
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone
SMILESCC(=O)C1=C(C)CC2C(C1)C2(C)C
InChIInChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h10-11H,5-6H2,1-4H3
InChIKeyQENZMTLEYUHTIL-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)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

DIHYDRO-beta-IONONE
CID 519382
(+-)-Cashmeran
CID 92292
Dihydro-alpha-ionone
CID 35821
Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
CID 44079
(1R,5S)-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hex-3-en-2-one
CID 442504
beta-Vetivone
CID 442406
Umbellulone
CID 91195
Iso-Shyobunone
CID 12304470
4,7,7-Trimethylbicyclo(4.1.0)hept-3-en-2-one
CID 13502875
Npc126819
CID 14632994
Curcumenone
CID 153845
Isoshyobunone
CID 5318673

Frequently Asked Questions

What is the IUPAC name of 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone?
The IUPAC name of 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone (CID 536539) is 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone.
What is the SMILES notation for 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone?
The canonical SMILES for 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone is CC(=O)C1=C(C)CC2C(C1)C2(C)C.
What is the InChIKey of 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone?
The InChIKey is QENZMTLEYUHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h10-11H,5-6H2,1-4H3.
What are the key properties of 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone?
1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone has a molecular weight of 178.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-3-enyl)ethanone is sourced from PubChem (CID 536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).