5-(2-methylidenecyclohexyl)pentan-2-one

C12H20O — CID 539265

IUPAC5-(2-methylidenecyclohexyl)pentan-2-one
SMILESC=C1CCCCC1CCCC(C)=O
InChIInChI=1S/C12H20O/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h12H,1,3-9H2,2H3
InChIKeyAKULZKYGUDSHMM-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds4

About 5-(2-methylidenecyclohexyl)pentan-2-one

5-(2-methylidenecyclohexyl)pentan-2-one (PubChem CID 539265) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-(2-methylidenecyclohexyl)pentan-2-one.

Molecular Properties

Compound Name5-(2-methylidenecyclohexyl)pentan-2-one
PubChem CID539265
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-(2-methylidenecyclohexyl)pentan-2-one
SMILESC=C1CCCCC1CCCC(C)=O
InChIInChI=1S/C12H20O/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h12H,1,3-9H2,2H3
InChIKeyAKULZKYGUDSHMM-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
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-(2-methylidenecyclohexyl)pentan-2-one?
The IUPAC name of 5-(2-methylidenecyclohexyl)pentan-2-one (CID 539265) is 5-(2-methylidenecyclohexyl)pentan-2-one.
What is the SMILES notation for 5-(2-methylidenecyclohexyl)pentan-2-one?
The canonical SMILES for 5-(2-methylidenecyclohexyl)pentan-2-one is C=C1CCCCC1CCCC(C)=O.
What is the InChIKey of 5-(2-methylidenecyclohexyl)pentan-2-one?
The InChIKey is AKULZKYGUDSHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h12H,1,3-9H2,2H3.
What are the key properties of 5-(2-methylidenecyclohexyl)pentan-2-one?
5-(2-methylidenecyclohexyl)pentan-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylidenecyclohexyl)pentan-2-one is sourced from PubChem (CID 539265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).