4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one

C13H18O2 — CID 162786809

IUPAC4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(CCC2OC2(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H18O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4-5,7-8,11H,6,9H2,1-3H3
InChIKeyXBXBPXFOOGWMEU-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.65
Rot. Bonds3

About 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one

4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 162786809) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one
PubChem CID162786809
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC1(CCC2OC2(C)C)C=CC(=O)C=C1
InChIInChI=1S/C13H18O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4-5,7-8,11H,6,9H2,1-3H3
InChIKeyXBXBPXFOOGWMEU-UHFFFAOYSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.65
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
(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
1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 524131
(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 90470391
(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 163072229
(4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 14825855
(1R,4Z,7Z,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 97546311
4-((3,3-Dimethyloxiran-2-yl)methyl)-4-methylcyclohex-2-en-1-one
CID 10726479
4-(2-(3,3-Dimethyloxiran-2-yl)ethyl)-4-methylcyclohex-2-en-1-one
CID 162786795
7a-((3,3-dimethyloxiran-2-yl)methyl)-1,2,3,7a-tetrahydro-5H-inden-5-one
CID 162786798

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one (CID 162786809) is 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one is CC1(CCC2OC2(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is XBXBPXFOOGWMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2)11(15-12)6-9-13(3)7-4-10(14)5-8-13/h4-5,7-8,11H,6,9H2,1-3H3.
What are the key properties of 4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one?
4-[2-(3,3-dimethyloxiran-2-yl)ethyl]-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.65, 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-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).