3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one

C13H18O2 — CID 123749234

IUPAC3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one
SMILESCC(CC1=CCCC=C1)C(=O)C1(C)CO1
InChIInChI=1S/C13H18O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyDZUCAQVYOHVUFD-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.65
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one

3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one (PubChem CID 123749234) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one
PubChem CID123749234
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one
SMILESCC(CC1=CCCC=C1)C(=O)C1(C)CO1
InChIInChI=1S/C13H18O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h4,6-7,10H,3,5,8-9H2,1-2H3
InChIKeyDZUCAQVYOHVUFD-UHFFFAOYSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one (CID 123749234) is 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one is CC(CC1=CCCC=C1)C(=O)C1(C)CO1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one?
The InChIKey is DZUCAQVYOHVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h4,6-7,10H,3,5,8-9H2,1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one?
3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-methyl-1-(2-methyloxiran-2-yl)propan-1-one is sourced from PubChem (CID 123749234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).