4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one

C12H18O2 — CID 10726479

IUPAC4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(CC2OC2(C)C)C=CC(=O)CC1
InChIInChI=1S/C12H18O2/c1-11(2)10(14-11)8-12(3)6-4-9(13)5-7-12/h4,6,10H,5,7-8H2,1-3H3
InChIKeyFEIYIQOEZJSVLR-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds2

About 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one

4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one (PubChem CID 10726479) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one
PubChem CID10726479
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(CC2OC2(C)C)C=CC(=O)CC1
InChIInChI=1S/C12H18O2/c1-11(2)10(14-11)8-12(3)6-4-9(13)5-7-12/h4,6,10H,5,7-8H2,1-3H3
InChIKeyFEIYIQOEZJSVLR-UHFFFAOYSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
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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Related Compounds

Zerumbone oxide
CID 5463724
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
Lophodienone
CID 16099468
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1R,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 156017088
Zerumbone epoxide
CID 11368318
Zerumboneoxide
CID 52940771
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1R,4E,7R,8R,11R)-8-methoxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
CID 145972955
(1S,4E,7S,8S,11S)-8-methoxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
CID 145975122
(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
CID 10013814

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one (CID 10726479) is 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one is CC1(CC2OC2(C)C)C=CC(=O)CC1.
What is the InChIKey of 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is FEIYIQOEZJSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)10(14-11)8-12(3)6-4-9(13)5-7-12/h4,6,10H,5,7-8H2,1-3H3.
What are the key properties of 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one?
4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyloxiran-2-yl)methyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10726479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).