1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one

C11H16O — CID 115780844

IUPAC1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1C2CCCC21
InChIInChI=1S/C11H16O/c1-7(2)6-10(12)11-8-4-3-5-9(8)11/h6,8-9,11H,3-5H2,1-2H3
InChIKeyVYDLSKOLPBSWTP-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds2

About 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one

1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one (PubChem CID 115780844) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one
PubChem CID115780844
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1C2CCCC21
InChIInChI=1S/C11H16O/c1-7(2)6-10(12)11-8-4-3-5-9(8)11/h6,8-9,11H,3-5H2,1-2H3
InChIKeyVYDLSKOLPBSWTP-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one (CID 115780844) is 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1C2CCCC21.
What is the InChIKey of 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one?
The InChIKey is VYDLSKOLPBSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7(2)6-10(12)11-8-4-3-5-9(8)11/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one?
1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 115780844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).