3-(3-methylcyclohexyl)cyclohex-2-en-1-one

C13H20O — CID 65172402

IUPAC3-(3-methylcyclohexyl)cyclohex-2-en-1-one
SMILESCC1CCCC(C2=CC(=O)CCC2)C1
InChIInChI=1S/C13H20O/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h9-11H,2-8H2,1H3
InChIKeyVHXNKCRVKVNOHZ-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds1

About 3-(3-methylcyclohexyl)cyclohex-2-en-1-one

3-(3-methylcyclohexyl)cyclohex-2-en-1-one (PubChem CID 65172402) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)cyclohex-2-en-1-one
PubChem CID65172402
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-(3-methylcyclohexyl)cyclohex-2-en-1-one
SMILESCC1CCCC(C2=CC(=O)CCC2)C1
InChIInChI=1S/C13H20O/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h9-11H,2-8H2,1H3
InChIKeyVHXNKCRVKVNOHZ-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(3-methylcyclohexyl)cyclohex-2-en-1-one (CID 65172402) is 3-(3-methylcyclohexyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methylcyclohexyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methylcyclohexyl)cyclohex-2-en-1-one is CC1CCCC(C2=CC(=O)CCC2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)cyclohex-2-en-1-one?
The InChIKey is VHXNKCRVKVNOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10-4-2-5-11(8-10)12-6-3-7-13(14)9-12/h9-11H,2-8H2,1H3.
What are the key properties of 3-(3-methylcyclohexyl)cyclohex-2-en-1-one?
3-(3-methylcyclohexyl)cyclohex-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)cyclohex-2-en-1-one is sourced from PubChem (CID 65172402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).