3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole

C10H13NO — CID 89344233

IUPAC3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole
SMILESCC(C)=C/C=C(\C)c1ccon1
InChIInChI=1S/C10H13NO/c1-8(2)4-5-9(3)10-6-7-12-11-10/h4-7H,1-3H3/b9-5+
InChIKeyPZFDJFNKGROXIS-WEVVVXLNSA-N
MW163.22 g/mol
LogP3.04
Rot. Bonds2

About 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole

3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole (PubChem CID 89344233) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole
PubChem CID89344233
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole
SMILESCC(C)=C/C=C(\C)c1ccon1
InChIInChI=1S/C10H13NO/c1-8(2)4-5-9(3)10-6-7-12-11-10/h4-7H,1-3H3/b9-5+
InChIKeyPZFDJFNKGROXIS-WEVVVXLNSA-N
XLogP3.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
CID 118729456
2-(1,2-Oxazol-3-yl)acetonitrile
CID 14765771
3-Ethyl-1,2-oxazole
CID 12529300
3-(1-Chloroethyl)isoxazole
CID 20284567
3-(2-Bromoethyl)-1,2-oxazole
CID 140225074
3-Ethenyl-1,2-oxazole
CID 11018809
Propylisoxazole
CID 12428067
3-(1,1-Dimethylethyl)isoxazole
CID 13740233
Isobutylisoxazole
CID 21085832
Butylisoxazol
CID 21279276
Styrylisoxazole
CID 21476803
Hexylisoxazole
CID 54064436

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole?
The IUPAC name of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole (CID 89344233) is 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole is CC(C)=C/C=C(\C)c1ccon1.
What is the InChIKey of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole?
The InChIKey is PZFDJFNKGROXIS-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H13NO/c1-8(2)4-5-9(3)10-6-7-12-11-10/h4-7H,1-3H3/b9-5+.
What are the key properties of 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole?
3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole has a molecular weight of 163.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole is sourced from PubChem (CID 89344233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).