4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one

C11H16O2 — CID 162786808

IUPAC4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one
SMILESCC1(CC2(C)CO2)C=CC(=O)CC1
InChIInChI=1S/C11H16O2/c1-10(7-11(2)8-13-11)5-3-9(12)4-6-10/h3,5H,4,6-8H2,1-2H3
InChIKeyKCYHRZBAGXUPMG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds2

About 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one

4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one (PubChem CID 162786808) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one
PubChem CID162786808
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one
SMILESCC1(CC2(C)CO2)C=CC(=O)CC1
InChIInChI=1S/C11H16O2/c1-10(7-11(2)8-13-11)5-3-9(12)4-6-10/h3,5H,4,6-8H2,1-2H3
InChIKeyKCYHRZBAGXUPMG-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
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 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one?
The IUPAC name of 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one (CID 162786808) is 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one is CC1(CC2(C)CO2)C=CC(=O)CC1.
What is the InChIKey of 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one?
The InChIKey is KCYHRZBAGXUPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-10(7-11(2)8-13-11)5-3-9(12)4-6-10/h3,5H,4,6-8H2,1-2H3.
What are the key properties of 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one?
4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-methyloxiran-2-yl)methyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162786808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).