(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile

C9H13N — CID 147215892

IUPAC(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
SMILESC/C=C\C=C(\C#N)C(C)C
InChIInChI=1S/C9H13N/c1-4-5-6-9(7-10)8(2)3/h4-6,8H,1-3H3/b5-4-,9-6-
InChIKeyCGCMQHRDXYEZBX-WXOLFVLTSA-N
MW135.21 g/mol
LogP2.67
Rot. Bonds2

About (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile

(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile (PubChem CID 147215892) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
PubChem CID147215892
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
SMILESC/C=C\C=C(\C#N)C(C)C
InChIInChI=1S/C9H13N/c1-4-5-6-9(7-10)8(2)3/h4-6,8H,1-3H3/b5-4-,9-6-
InChIKeyCGCMQHRDXYEZBX-WXOLFVLTSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.67
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)-2-propan-2-ylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile (CID 147215892) is (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile is C/C=C\C=C(\C#N)C(C)C.
What is the InChIKey of (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile?
The InChIKey is CGCMQHRDXYEZBX-WXOLFVLTSA-N. The full InChI is InChI=1S/C9H13N/c1-4-5-6-9(7-10)8(2)3/h4-6,8H,1-3H3/b5-4-,9-6-.
What are the key properties of (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile?
(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile is sourced from PubChem (CID 147215892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).