2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole

C12H17NO — CID 15939994

IUPAC2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole
SMILESC=CC(C)(C)C/C=C/c1ncc(C)o1
InChIInChI=1S/C12H17NO/c1-5-12(3,4)8-6-7-11-13-9-10(2)14-11/h5-7,9H,1,8H2,2-4H3/b7-6+
InChIKeyOATVMIBBIBNHDD-VOTSOKGWSA-N
MW191.27 g/mol
LogP3.60
Rot. Bonds4

About 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole

2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole (PubChem CID 15939994) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole
PubChem CID15939994
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole
SMILESC=CC(C)(C)C/C=C/c1ncc(C)o1
InChIInChI=1S/C12H17NO/c1-5-12(3,4)8-6-7-11-13-9-10(2)14-11/h5-7,9H,1,8H2,2-4H3/b7-6+
InChIKeyOATVMIBBIBNHDD-VOTSOKGWSA-N
XLogP3.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole (CID 15939994) is 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole is C=CC(C)(C)C/C=C/c1ncc(C)o1.
What is the InChIKey of 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole?
The InChIKey is OATVMIBBIBNHDD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-12(3,4)8-6-7-11-13-9-10(2)14-11/h5-7,9H,1,8H2,2-4H3/b7-6+.
What are the key properties of 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole?
2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole has a molecular weight of 191.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-4,4-dimethylhexa-1,5-dienyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 15939994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).