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

C20H37N — CID 145015427

IUPAC(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane
SMILESC=C/C(=C\C=C/C)C(C#N)(CCC)CCCC.CC.CC
InChIInChI=1S/C16H25N.2C2H6/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2;2*1-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3;2*1-2H3/b9-5-,15-11+;;
InChIKeyANLUPXOEHHZBRB-MTAPHWPOSA-N
MW291.52 g/mol
LogP7.23
Rot. Bonds8

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

(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane (PubChem CID 145015427) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane.

Molecular Properties

Compound Name(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane
PubChem CID145015427
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane
SMILESC=C/C(=C\C=C/C)C(C#N)(CCC)CCCC.CC.CC
InChIInChI=1S/C16H25N.2C2H6/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2;2*1-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3;2*1-2H3/b9-5-,15-11+;;
InChIKeyANLUPXOEHHZBRB-MTAPHWPOSA-N
XLogP7.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 57.23
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;ethane?
The IUPAC name of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane (CID 145015427) is (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane.
What is the SMILES notation for (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane?
The canonical SMILES for (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane is C=C/C(=C\C=C/C)C(C#N)(CCC)CCCC.CC.CC.
What is the InChIKey of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane?
The InChIKey is ANLUPXOEHHZBRB-MTAPHWPOSA-N. The full InChI is InChI=1S/C16H25N.2C2H6/c1-5-9-11-15(8-4)16(14-17,12-7-3)13-10-6-2;2*1-2/h5,8-9,11H,4,6-7,10,12-13H2,1-3H3;2*1-2H3/b9-5-,15-11+;;.
What are the key properties of (3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane?
(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane has a molecular weight of 291.52 g/mol, XLogP of 7.23, 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;ethane is sourced from PubChem (CID 145015427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).