3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole

C12H15NO — CID 142874445

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole
SMILESC=C/C=C(\C=C)c1cc(CCC)on1
InChIInChI=1S/C12H15NO/c1-4-7-10(6-3)12-9-11(8-5-2)14-13-12/h4,6-7,9H,1,3,5,8H2,2H3/b10-7+
InChIKeyUTJYQBHVARQJOE-JXMROGBWSA-N
MW189.26 g/mol
LogP3.38
Rot. Bonds5

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole

3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole (PubChem CID 142874445) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole
PubChem CID142874445
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole
SMILESC=C/C=C(\C=C)c1cc(CCC)on1
InChIInChI=1S/C12H15NO/c1-4-7-10(6-3)12-9-11(8-5-2)14-13-12/h4,6-7,9H,1,3,5,8H2,2H3/b10-7+
InChIKeyUTJYQBHVARQJOE-JXMROGBWSA-N
XLogP3.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole (CID 142874445) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole is C=C/C=C(\C=C)c1cc(CCC)on1.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole?
The InChIKey is UTJYQBHVARQJOE-JXMROGBWSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-7-10(6-3)12-9-11(8-5-2)14-13-12/h4,6-7,9H,1,3,5,8H2,2H3/b10-7+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole?
3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole has a molecular weight of 189.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-5-propyl-1,2-oxazole is sourced from PubChem (CID 142874445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).