(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile

C9H13N — CID 12578157

IUPAC(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile
SMILESCC(C)(C)/C=C/C=C/C#N
InChIInChI=1S/C9H13N/c1-9(2,3)7-5-4-6-8-10/h4-7H,1-3H3/b6-4+,7-5+
InChIKeyWOVWVCPLPKYOCJ-YDFGWWAZSA-N
MW135.21 g/mol
LogP2.67
Rot. Bonds1

About (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile

(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile (PubChem CID 12578157) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile
PubChem CID12578157
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile
SMILESCC(C)(C)/C=C/C=C/C#N
InChIInChI=1S/C9H13N/c1-9(2,3)7-5-4-6-8-10/h4-7H,1-3H3/b6-4+,7-5+
InChIKeyWOVWVCPLPKYOCJ-YDFGWWAZSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile
CID 57391169
2-Pentenenitrile, 4,4-dimethyl-
CID 5368878
(Z)-4,4-dimethylpent-2-enenitrile
CID 12384744
(2E,4E)-nona-2,4-dienenitrile
CID 87438300
(2Z,4E)-nona-2,4-dienenitrile
CID 134978665
(2Z,4E)-2,4-octadienenitrile
CID 13003675
(2Z,4E)-6-methylhepta-2,4-dienenitrile
CID 102381166
(2e)-1-Cyano-4,4-dimethyl-2-pentene
CID 638379
Octadienenitrile
CID 11062367
Cyano-hexadiene
CID 57132524
(E)-5,5-dimethylhex-2-enenitrile
CID 14789761
CID 53787619
CID 53787619

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile (CID 12578157) is (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile is CC(C)(C)/C=C/C=C/C#N.
What is the InChIKey of (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile?
The InChIKey is WOVWVCPLPKYOCJ-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H13N/c1-9(2,3)7-5-4-6-8-10/h4-7H,1-3H3/b6-4+,7-5+.
What are the key properties of (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile?
(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6-dimethylhepta-2,4-dienenitrile is sourced from PubChem (CID 12578157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).