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

C13H20O2 — CID 162786795

IUPAC4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(CCC2OC2(C)C)C=CC(=O)CC1
InChIInChI=1S/C13H20O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4,7,11H,5-6,8-9H2,1-3H3
InChIKeyAYWMFSRZAPDZIF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds3

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

4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one (PubChem CID 162786795) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one
PubChem CID162786795
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(CCC2OC2(C)C)C=CC(=O)CC1
InChIInChI=1S/C13H20O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4,7,11H,5-6,8-9H2,1-3H3
InChIKeyAYWMFSRZAPDZIF-UHFFFAOYSA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
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

6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(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
(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
Lophodienone
CID 16099468
(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
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
Mikaniahumulene I
CID 100948845
(1R,4S,6S,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 163071421
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one (CID 162786795) is 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one is CC1(CCC2OC2(C)C)C=CC(=O)CC1.
What is the InChIKey of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is AYWMFSRZAPDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4,7,11H,5-6,8-9H2,1-3H3.
What are the key properties of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one?
4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162786795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).