4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one

C12H18O — CID 57469444

IUPAC4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
SMILESCC(=O)CCC1C2C=CCCC21C
InChIInChI=1S/C12H18O/c1-9(13)6-7-11-10-5-3-4-8-12(10,11)2/h3,5,10-11H,4,6-8H2,1-2H3
InChIKeyRWTVZLVKCBBKII-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds3

About 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one

4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one (PubChem CID 57469444) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one.

Molecular Properties

Compound Name4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
PubChem CID57469444
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
SMILESCC(=O)CCC1C2C=CCCC21C
InChIInChI=1S/C12H18O/c1-9(13)6-7-11-10-5-3-4-8-12(10,11)2/h3,5,10-11H,4,6-8H2,1-2H3
InChIKeyRWTVZLVKCBBKII-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one?
The IUPAC name of 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one (CID 57469444) is 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one.
What is the SMILES notation for 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one?
The canonical SMILES for 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one is CC(=O)CCC1C2C=CCCC21C.
What is the InChIKey of 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one?
The InChIKey is RWTVZLVKCBBKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(13)6-7-11-10-5-3-4-8-12(10,11)2/h3,5,10-11H,4,6-8H2,1-2H3.
What are the key properties of 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one?
4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one has a molecular weight of 178.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one is sourced from PubChem (CID 57469444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).