4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one

C13H22O2 — CID 62385899

IUPAC4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(CC2CCOCC2)C1
InChIInChI=1S/C13H22O2/c1-10-2-3-13(14)12(8-10)9-11-4-6-15-7-5-11/h10-12H,2-9H2,1H3
InChIKeyBHHHLVISASLJBC-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds2

About 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one

4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one (PubChem CID 62385899) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one
PubChem CID62385899
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(CC2CCOCC2)C1
InChIInChI=1S/C13H22O2/c1-10-2-3-13(14)12(8-10)9-11-4-6-15-7-5-11/h10-12H,2-9H2,1H3
InChIKeyBHHHLVISASLJBC-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one (CID 62385899) is 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one is CC1CCC(=O)C(CC2CCOCC2)C1.
What is the InChIKey of 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one?
The InChIKey is BHHHLVISASLJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-2-3-13(14)12(8-10)9-11-4-6-15-7-5-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one?
4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 62385899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).