1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one

C11H16O — CID 24972755

IUPAC1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C1CC(=O)C2(C)CC2C1
InChIInChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3
InChIKeyDMFQYNMCGKIPKC-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds1

About 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one

1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one (PubChem CID 24972755) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
PubChem CID24972755
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
SMILESC=C(C)C1CC(=O)C2(C)CC2C1
InChIInChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3
InChIKeyDMFQYNMCGKIPKC-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one (CID 24972755) is 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one is C=C(C)C1CC(=O)C2(C)CC2C1.
What is the InChIKey of 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
The InChIKey is DMFQYNMCGKIPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)8-4-9-6-11(9,3)10(12)5-8/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one?
1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 24972755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).