2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole

C11H13NO — CID 178101006

IUPAC2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C(C)/C=C(\C=CC)c1ncco1
InChIInChI=1S/C11H13NO/c1-4-5-10(8-9(2)3)11-12-6-7-13-11/h4-8H,2H2,1,3H3/b5-4?,10-8+
InChIKeyZYDAFYBHKGCOSP-NRQNFYSXSA-N
MW175.23 g/mol
LogP3.21
Rot. Bonds3

About 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole

2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole (PubChem CID 178101006) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
PubChem CID178101006
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole
SMILESC=C(C)/C=C(\C=CC)c1ncco1
InChIInChI=1S/C11H13NO/c1-4-5-10(8-9(2)3)11-12-6-7-13-11/h4-8H,2H2,1,3H3/b5-4?,10-8+
InChIKeyZYDAFYBHKGCOSP-NRQNFYSXSA-N
XLogP3.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 53.21
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 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The IUPAC name of 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole (CID 178101006) is 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole.
What is the SMILES notation for 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The canonical SMILES for 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole is C=C(C)/C=C(\C=CC)c1ncco1.
What is the InChIKey of 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
The InChIKey is ZYDAFYBHKGCOSP-NRQNFYSXSA-N. The full InChI is InChI=1S/C11H13NO/c1-4-5-10(8-9(2)3)11-12-6-7-13-11/h4-8H,2H2,1,3H3/b5-4?,10-8+.
What are the key properties of 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole?
2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole has a molecular weight of 175.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1,3-oxazole is sourced from PubChem (CID 178101006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).