1-cyclohexyl-5-methylhex-5-en-2-one

C13H22O — CID 58107373

IUPAC1-cyclohexyl-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)CC1CCCCC1
InChIInChI=1S/C13H22O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h12H,1,3-10H2,2H3
InChIKeyXEJSLXADCLSPBP-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds5

About 1-cyclohexyl-5-methylhex-5-en-2-one

1-cyclohexyl-5-methylhex-5-en-2-one (PubChem CID 58107373) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-cyclohexyl-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-cyclohexyl-5-methylhex-5-en-2-one
PubChem CID58107373
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-cyclohexyl-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)CC1CCCCC1
InChIInChI=1S/C13H22O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h12H,1,3-10H2,2H3
InChIKeyXEJSLXADCLSPBP-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
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 1-cyclohexyl-5-methylhex-5-en-2-one?
The IUPAC name of 1-cyclohexyl-5-methylhex-5-en-2-one (CID 58107373) is 1-cyclohexyl-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-cyclohexyl-5-methylhex-5-en-2-one?
The canonical SMILES for 1-cyclohexyl-5-methylhex-5-en-2-one is C=C(C)CCC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-methylhex-5-en-2-one?
The InChIKey is XEJSLXADCLSPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(2)8-9-13(14)10-12-6-4-3-5-7-12/h12H,1,3-10H2,2H3.
What are the key properties of 1-cyclohexyl-5-methylhex-5-en-2-one?
1-cyclohexyl-5-methylhex-5-en-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-methylhex-5-en-2-one is sourced from PubChem (CID 58107373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).