2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole

C11H13NO — CID 89003626

IUPAC2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole
SMILESC=C/C=C\C(=C)c1nc(C)c(C)o1
InChIInChI=1S/C11H13NO/c1-5-6-7-8(2)11-12-9(3)10(4)13-11/h5-7H,1-2H2,3-4H3/b7-6-
InChIKeyQZGWNGCSKDNJHQ-SREVYHEPSA-N
MW175.23 g/mol
LogP3.05
Rot. Bonds3

About 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole

2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole (PubChem CID 89003626) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole
PubChem CID89003626
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole
SMILESC=C/C=C\C(=C)c1nc(C)c(C)o1
InChIInChI=1S/C11H13NO/c1-5-6-7-8(2)11-12-9(3)10(4)13-11/h5-7H,1-2H2,3-4H3/b7-6-
InChIKeyQZGWNGCSKDNJHQ-SREVYHEPSA-N
XLogP3.05
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 ≤ 53.05
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-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole (CID 89003626) is 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole is C=C/C=C\C(=C)c1nc(C)c(C)o1.
What is the InChIKey of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is QZGWNGCSKDNJHQ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H13NO/c1-5-6-7-8(2)11-12-9(3)10(4)13-11/h5-7H,1-2H2,3-4H3/b7-6-.
What are the key properties of 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole?
2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 175.23 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-hexa-1,3,5-trien-2-yl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 89003626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).