2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one

C10H16O2 — CID 12654971

IUPAC2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
SMILESCC1CCC(C2(C)CO2)CC1=O
InChIInChI=1S/C10H16O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h7-8H,3-6H2,1-2H3
InChIKeyQZMAEXOOJKMJHZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one

2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one (PubChem CID 12654971) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
PubChem CID12654971
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one
SMILESCC1CCC(C2(C)CO2)CC1=O
InChIInChI=1S/C10H16O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h7-8H,3-6H2,1-2H3
InChIKeyQZMAEXOOJKMJHZ-UHFFFAOYSA-N
XLogP1.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The IUPAC name of 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one (CID 12654971) is 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one is CC1CCC(C2(C)CO2)CC1=O.
What is the InChIKey of 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
The InChIKey is QZMAEXOOJKMJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one?
2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyloxiran-2-yl)cyclohexan-1-one is sourced from PubChem (CID 12654971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).