3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one

C12H18O2 — CID 131859313

IUPAC3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(C2OC2(C)C)C1
InChIInChI=1S/C12H18O2/c1-11(2)6-8(5-9(13)7-11)10-12(3,4)14-10/h5,10H,6-7H2,1-4H3
InChIKeyUJCJCFVOZWQHHT-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one

3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 131859313) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID131859313
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(C2OC2(C)C)C1
InChIInChI=1S/C12H18O2/c1-11(2)6-8(5-9(13)7-11)10-12(3,4)14-10/h5,10H,6-7H2,1-4H3
InChIKeyUJCJCFVOZWQHHT-UHFFFAOYSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

Theaspirone A
CID 5321925
(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
Cespihypotin R
CID 25178793
(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
(-)-Theaspirone
CID 12443396
(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
4,6-Di-tert-butyl-7-oxabicyclo[4.1.0]hept-4-ene-2,3-dione
CID 329333
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one (CID 131859313) is 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(C2OC2(C)C)C1.
What is the InChIKey of 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is UJCJCFVOZWQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11(2)6-8(5-9(13)7-11)10-12(3,4)14-10/h5,10H,6-7H2,1-4H3.
What are the key properties of 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 131859313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).