(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile

C21H33N — CID 126733470

IUPAC(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile
SMILESC=CCCCCCCC/C=C(\C=C)C(C#N)(C=C)CC(C)C
InChIInChI=1S/C21H33N/c1-6-9-10-11-12-13-14-15-16-20(7-2)21(8-3,18-22)17-19(4)5/h6-8,16,19H,1-3,9-15,17H2,4-5H3/b20-16+
InChIKeyKQBUIQNWDODTCX-CAPFRKAQSA-N
MW299.50 g/mol
LogP6.76
Rot. Bonds13

About (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile

(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile (PubChem CID 126733470) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile.

Molecular Properties

Compound Name(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile
PubChem CID126733470
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile
SMILESC=CCCCCCCC/C=C(\C=C)C(C#N)(C=C)CC(C)C
InChIInChI=1S/C21H33N/c1-6-9-10-11-12-13-14-15-16-20(7-2)21(8-3,18-22)17-19(4)5/h6-8,16,19H,1-3,9-15,17H2,4-5H3/b20-16+
InChIKeyKQBUIQNWDODTCX-CAPFRKAQSA-N
XLogP6.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile?
The IUPAC name of (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile (CID 126733470) is (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile.
What is the SMILES notation for (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile?
The canonical SMILES for (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile is C=CCCCCCCC/C=C(\C=C)C(C#N)(C=C)CC(C)C.
What is the InChIKey of (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile?
The InChIKey is KQBUIQNWDODTCX-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H33N/c1-6-9-10-11-12-13-14-15-16-20(7-2)21(8-3,18-22)17-19(4)5/h6-8,16,19H,1-3,9-15,17H2,4-5H3/b20-16+.
What are the key properties of (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile?
(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile has a molecular weight of 299.50 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile is sourced from PubChem (CID 126733470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).