3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete

C12H13N — CID 129225439

IUPAC3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete
SMILESC=C/C=C\C(=C/C(=C)C)C1=CN=C1
InChIInChI=1S/C12H13N/c1-4-5-6-11(7-10(2)3)12-8-13-9-12/h4-9H,1-2H2,3H3/b6-5-,11-7+
InChIKeyZDUATPSWHNHMQP-GNLLZQBYSA-N
MW171.24 g/mol
LogP3.20
Rot. Bonds4

About 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete

3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete (PubChem CID 129225439) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete.

Molecular Properties

Compound Name3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete
PubChem CID129225439
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete
SMILESC=C/C=C\C(=C/C(=C)C)C1=CN=C1
InChIInChI=1S/C12H13N/c1-4-5-6-11(7-10(2)3)12-8-13-9-12/h4-9H,1-2H2,3H3/b6-5-,11-7+
InChIKeyZDUATPSWHNHMQP-GNLLZQBYSA-N
XLogP3.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete?
The IUPAC name of 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete (CID 129225439) is 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete.
What is the SMILES notation for 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete?
The canonical SMILES for 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete is C=C/C=C\C(=C/C(=C)C)C1=CN=C1.
What is the InChIKey of 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete?
The InChIKey is ZDUATPSWHNHMQP-GNLLZQBYSA-N. The full InChI is InChI=1S/C12H13N/c1-4-5-6-11(7-10(2)3)12-8-13-9-12/h4-9H,1-2H2,3H3/b6-5-,11-7+.
What are the key properties of 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete?
3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete has a molecular weight of 171.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-2-methylocta-1,3,5,7-tetraen-4-yl]azete is sourced from PubChem (CID 129225439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).