5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one

C11H16O2 — CID 565952

IUPAC5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one
SMILESCC1OC1C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-7-10(13-7)8-4-9(12)6-11(2,3)5-8/h4,7,10H,5-6H2,1-3H3
InChIKeyRYGHNOJFOMYDPI-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds1

About 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one

5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one (PubChem CID 565952) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one
PubChem CID565952
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one
SMILESCC1OC1C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C11H16O2/c1-7-10(13-7)8-4-9(12)6-11(2,3)5-8/h4,7,10H,5-6H2,1-3H3
InChIKeyRYGHNOJFOMYDPI-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Related Compounds

Theaspirone A
CID 5321925
Cespihypotin R
CID 25178793
(-)-Theaspirone
CID 12443396
5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
CID 162863048
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 162980006
[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
CID 163014369
1-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
CID 14676449
4-(1-Oxaspiro[2.5]oct-4-en-6-yl)butan-2-one
CID 10511580
(2R,5R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 11041979
3-(2-Prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one
CID 134853655

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one (CID 565952) is 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one is CC1OC1C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one?
The InChIKey is RYGHNOJFOMYDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-10(13-7)8-4-9(12)6-11(2,3)5-8/h4,7,10H,5-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-methyloxiran-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 565952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).