5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one

C11H16O — CID 142437984

IUPAC5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
SMILESC=C(CC)C1CC=C(C)C(=O)C1
InChIInChI=1S/C11H16O/c1-4-8(2)10-6-5-9(3)11(12)7-10/h5,10H,2,4,6-7H2,1,3H3
InChIKeyLJGLNSNSXMXRHM-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds2

About 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one

5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one (PubChem CID 142437984) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
PubChem CID142437984
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
SMILESC=C(CC)C1CC=C(C)C(=O)C1
InChIInChI=1S/C11H16O/c1-4-8(2)10-6-5-9(3)11(12)7-10/h5,10H,2,4,6-7H2,1,3H3
InChIKeyLJGLNSNSXMXRHM-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one (CID 142437984) is 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one is C=C(CC)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one?
The InChIKey is LJGLNSNSXMXRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-4-8(2)10-6-5-9(3)11(12)7-10/h5,10H,2,4,6-7H2,1,3H3.
What are the key properties of 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one?
5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 142437984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).