3-(3-methylcyclohexyl)oxycyclohexan-1-one

C13H22O2 — CID 79618591

IUPAC3-(3-methylcyclohexyl)oxycyclohexan-1-one
SMILESCC1CCCC(OC2CCCC(=O)C2)C1
InChIInChI=1S/C13H22O2/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h10,12-13H,2-9H2,1H3
InChIKeyXXVBEPLQEOFXMV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.09
Rot. Bonds2

About 3-(3-methylcyclohexyl)oxycyclohexan-1-one

3-(3-methylcyclohexyl)oxycyclohexan-1-one (PubChem CID 79618591) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-(3-methylcyclohexyl)oxycyclohexan-1-one.

Molecular Properties

Compound Name3-(3-methylcyclohexyl)oxycyclohexan-1-one
PubChem CID79618591
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-(3-methylcyclohexyl)oxycyclohexan-1-one
SMILESCC1CCCC(OC2CCCC(=O)C2)C1
InChIInChI=1S/C13H22O2/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h10,12-13H,2-9H2,1H3
InChIKeyXXVBEPLQEOFXMV-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexyl)oxycyclohexan-1-one?
The IUPAC name of 3-(3-methylcyclohexyl)oxycyclohexan-1-one (CID 79618591) is 3-(3-methylcyclohexyl)oxycyclohexan-1-one.
What is the SMILES notation for 3-(3-methylcyclohexyl)oxycyclohexan-1-one?
The canonical SMILES for 3-(3-methylcyclohexyl)oxycyclohexan-1-one is CC1CCCC(OC2CCCC(=O)C2)C1.
What is the InChIKey of 3-(3-methylcyclohexyl)oxycyclohexan-1-one?
The InChIKey is XXVBEPLQEOFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(14)9-13/h10,12-13H,2-9H2,1H3.
What are the key properties of 3-(3-methylcyclohexyl)oxycyclohexan-1-one?
3-(3-methylcyclohexyl)oxycyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexyl)oxycyclohexan-1-one is sourced from PubChem (CID 79618591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).