(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile

C15H25N — CID 137434733

IUPAC(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile
SMILESCCC/C(C)=C\C(CCC)=C(\C#N)CCC
InChIInChI=1S/C15H25N/c1-5-8-13(4)11-14(9-6-2)15(12-16)10-7-3/h11H,5-10H2,1-4H3/b13-11-,15-14+
InChIKeyQMBRVJHAGLCQBF-UNVBMEDASA-N
MW219.37 g/mol
LogP5.15
Rot. Bonds7

About (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile

(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile (PubChem CID 137434733) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile
PubChem CID137434733
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile
SMILESCCC/C(C)=C\C(CCC)=C(\C#N)CCC
InChIInChI=1S/C15H25N/c1-5-8-13(4)11-14(9-6-2)15(12-16)10-7-3/h11H,5-10H2,1-4H3/b13-11-,15-14+
InChIKeyQMBRVJHAGLCQBF-UNVBMEDASA-N
XLogP5.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile (CID 137434733) is (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile is CCC/C(C)=C\C(CCC)=C(\C#N)CCC.
What is the InChIKey of (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile?
The InChIKey is QMBRVJHAGLCQBF-UNVBMEDASA-N. The full InChI is InChI=1S/C15H25N/c1-5-8-13(4)11-14(9-6-2)15(12-16)10-7-3/h11H,5-10H2,1-4H3/b13-11-,15-14+.
What are the key properties of (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile?
(2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile has a molecular weight of 219.37 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-methyl-2,3-dipropylocta-2,4-dienenitrile is sourced from PubChem (CID 137434733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).