(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile

C16H25N — CID 145015428

IUPAC(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile
SMILESC=C/C(=C\C=C/C)C(C#N)(CCC)CCCC
InChIInChI=1S/C16H25N/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3/b9-5-,15-11+
InChIKeyUWGAVLDXMPNTDW-QXJCPRNYSA-N
MW231.38 g/mol
LogP5.18
Rot. Bonds8

About (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile

(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile (PubChem CID 145015428) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile
PubChem CID145015428
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile
SMILESC=C/C(=C\C=C/C)C(C#N)(CCC)CCCC
InChIInChI=1S/C16H25N/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3/b9-5-,15-11+
InChIKeyUWGAVLDXMPNTDW-QXJCPRNYSA-N
XLogP5.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.18
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 (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile (CID 145015428) is (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile is C=C/C(=C\C=C/C)C(C#N)(CCC)CCCC.
What is the InChIKey of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile?
The InChIKey is UWGAVLDXMPNTDW-QXJCPRNYSA-N. The full InChI is InChI=1S/C16H25N/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3/b9-5-,15-11+.
What are the key properties of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile?
(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile has a molecular weight of 231.38 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile is sourced from PubChem (CID 145015428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).