4-methylidenecyclohexan-1-one

C7H10O — CID 573489

IUPAC4-methylidenecyclohexan-1-one
SMILESC=C1CCC(=O)CC1
InChIInChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h1-5H2
InChIKeySDJWUMGNEHCWOH-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.69
Rot. Bonds

About 4-methylidenecyclohexan-1-one

4-methylidenecyclohexan-1-one (PubChem CID 573489) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 4-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name4-methylidenecyclohexan-1-one
PubChem CID573489
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name4-methylidenecyclohexan-1-one
SMILESC=C1CCC(=O)CC1
InChIInChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h1-5H2
InChIKeySDJWUMGNEHCWOH-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.69
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-methylidenecyclohexan-1-one?
The IUPAC name of 4-methylidenecyclohexan-1-one (CID 573489) is 4-methylidenecyclohexan-1-one.
What is the SMILES notation for 4-methylidenecyclohexan-1-one?
The canonical SMILES for 4-methylidenecyclohexan-1-one is C=C1CCC(=O)CC1.
What is the InChIKey of 4-methylidenecyclohexan-1-one?
The InChIKey is SDJWUMGNEHCWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-6-2-4-7(8)5-3-6/h1-5H2.
What are the key properties of 4-methylidenecyclohexan-1-one?
4-methylidenecyclohexan-1-one has a molecular weight of 110.16 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenecyclohexan-1-one is sourced from PubChem (CID 573489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).