(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine

C12H17N — CID 156706976

IUPAC(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
SMILES[H]N=C(/C=C\C)/C(C=C)=C/C=C(C)C
InChIInChI=1S/C12H17N/c1-5-7-12(13)11(6-2)9-8-10(3)4/h5-9,13H,2H2,1,3-4H3/b7-5-,11-9+,13-12+
InChIKeyUMLHQUQFASAGFG-QNQNVNOOSA-N
MW175.27 g/mol
LogP3.66
Rot. Bonds4

About (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine

(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine (PubChem CID 156706976) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine.

Molecular Properties

Compound Name(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
PubChem CID156706976
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
SMILES[H]N=C(/C=C\C)/C(C=C)=C/C=C(C)C
InChIInChI=1S/C12H17N/c1-5-7-12(13)11(6-2)9-8-10(3)4/h5-9,13H,2H2,1,3-4H3/b7-5-,11-9+,13-12+
InChIKeyUMLHQUQFASAGFG-QNQNVNOOSA-N
XLogP3.66
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine?
The IUPAC name of (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine (CID 156706976) is (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine.
What is the SMILES notation for (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine?
The canonical SMILES for (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine is [H]N=C(/C=C\C)/C(C=C)=C/C=C(C)C.
What is the InChIKey of (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine?
The InChIKey is UMLHQUQFASAGFG-QNQNVNOOSA-N. The full InChI is InChI=1S/C12H17N/c1-5-7-12(13)11(6-2)9-8-10(3)4/h5-9,13H,2H2,1,3-4H3/b7-5-,11-9+,13-12+.
What are the key properties of (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine?
(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine has a molecular weight of 175.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine is sourced from PubChem (CID 156706976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).