3-ethenylcyclohexan-1-one

C8H12O — CID 557300

IUPAC3-ethenylcyclohexan-1-one
SMILESC=CC1CCCC(=O)C1
InChIInChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h2,7H,1,3-6H2
InChIKeyVQVDMUZRMVBLJE-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.93
Rot. Bonds1

About 3-ethenylcyclohexan-1-one

3-ethenylcyclohexan-1-one (PubChem CID 557300) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-ethenylcyclohexan-1-one.

Molecular Properties

Compound Name3-ethenylcyclohexan-1-one
PubChem CID557300
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-ethenylcyclohexan-1-one
SMILESC=CC1CCCC(=O)C1
InChIInChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h2,7H,1,3-6H2
InChIKeyVQVDMUZRMVBLJE-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.93
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 3-ethenylcyclohexan-1-one?
The IUPAC name of 3-ethenylcyclohexan-1-one (CID 557300) is 3-ethenylcyclohexan-1-one.
What is the SMILES notation for 3-ethenylcyclohexan-1-one?
The canonical SMILES for 3-ethenylcyclohexan-1-one is C=CC1CCCC(=O)C1.
What is the InChIKey of 3-ethenylcyclohexan-1-one?
The InChIKey is VQVDMUZRMVBLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-4-3-5-8(9)6-7/h2,7H,1,3-6H2.
What are the key properties of 3-ethenylcyclohexan-1-one?
3-ethenylcyclohexan-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylcyclohexan-1-one is sourced from PubChem (CID 557300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).