4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one

C13H18O2 — CID 162786871

IUPAC4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(CC2OC2(C)C)C=CC1=O
InChIInChI=1S/C13H18O2/c1-9-7-13(4,6-5-10(9)14)8-11-12(2,3)15-11/h5-7,11H,8H2,1-4H3
InChIKeyNKCZRPLQGLVBMR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds2

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

4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 162786871) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one
PubChem CID162786871
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(C)(CC2OC2(C)C)C=CC1=O
InChIInChI=1S/C13H18O2/c1-9-7-13(4,6-5-10(9)14)8-11-12(2,3)15-11/h5-7,11H,8H2,1-4H3
InChIKeyNKCZRPLQGLVBMR-UHFFFAOYSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
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-(2-(3,3-Dimethyloxiran-2-yl)ethyl)-4-methylcyclohexa-2,5-dien-1-one
CID 162786809
5-10-Methoxy-2,7,7,10-tetramethylundeca-2,5-dien-4-one
CID 5366480
(1R,4Z,7Z,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 97546309

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one (CID 162786871) is 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(C)(CC2OC2(C)C)C=CC1=O.
What is the InChIKey of 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is NKCZRPLQGLVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-7-13(4,6-5-10(9)14)8-11-12(2,3)15-11/h5-7,11H,8H2,1-4H3.
What are the key properties of 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one?
4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyloxiran-2-yl)methyl]-2,4-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).