5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one

C15H22O2 — CID 14191344

IUPAC5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CCC1OC1(C)C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3
InChIKeyCOPMDTOSSWNRBZ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds4

About 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one

5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 14191344) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID14191344
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CCC1OC1(C)C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3
InChIKeyCOPMDTOSSWNRBZ-UHFFFAOYSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Germacrone 4,5-epoxide
CID 13922652
Knightal
CID 44480982
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
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
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
Leptodienone B
CID 25110933
(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-4-carbaldehyde
CID 155539510
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
Leptodienone A
CID 25110932
(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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 14191344) is 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one is C=C(CCC1OC1(C)C)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is COPMDTOSSWNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3.
What are the key properties of 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-dimethyloxiran-2-yl)but-1-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 14191344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).