(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile

C11H17N — CID 134995446

IUPAC(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile
SMILESCC(=C\C#N)/C=C(\C)C(C)(C)C
InChIInChI=1S/C11H17N/c1-9(6-7-12)8-10(2)11(3,4)5/h6,8H,1-5H3/b9-6+,10-8+
InChIKeyBILMCHUUNQGRPA-OAMUUVBCSA-N
MW163.26 g/mol
LogP3.45
Rot. Bonds1

About (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile

(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile (PubChem CID 134995446) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile
PubChem CID134995446
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile
SMILESCC(=C\C#N)/C=C(\C)C(C)(C)C
InChIInChI=1S/C11H17N/c1-9(6-7-12)8-10(2)11(3,4)5/h6,8H,1-5H3/b9-6+,10-8+
InChIKeyBILMCHUUNQGRPA-OAMUUVBCSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.45
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

(E)-3,4,4-trimethylpent-2-enenitrile
CID 13096539
2-Tert-butyl-4,4-dimethylpent-2-enenitrile
CID 2729044
(Z)-2-tert-butyl-4,4-dimethylpent-2-enenitrile
CID 6079771
2,5,5,8-Tetramethyl-1,3,7-nonatriene-1,1-dicarbonitrile
CID 72990820
(Z)-3,4,4-trimethylpent-2-enenitrile
CID 18983458
3-(Fluoromethyl)-4,4-dimethylpent-2-enenitrile
CID 57058320
(E)-3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile
CID 88169290
(2E,4E)-6,6-dimethylhepta-2,4-dienenitrile
CID 12578157
(2E)-3,4-dimethylpenta-2,4-dienenitrile
CID 12691049
(2Z,4Z)-3,4-Dimethyl-2,4-hexadienedinitrile
CID 5371890
2-[(3E,7E)-5,5,8,12-tetramethyltrideca-3,7,11-trien-2-ylidene]propanedinitrile
CID 12094109
(2E,4E)-3,7-dimethylocta-2,4,6-trienenitrile
CID 17798932

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile (CID 134995446) is (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile is CC(=C\C#N)/C=C(\C)C(C)(C)C.
What is the InChIKey of (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile?
The InChIKey is BILMCHUUNQGRPA-OAMUUVBCSA-N. The full InChI is InChI=1S/C11H17N/c1-9(6-7-12)8-10(2)11(3,4)5/h6,8H,1-5H3/b9-6+,10-8+.
What are the key properties of (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile?
(2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3,5,6,6-tetramethylhepta-2,4-dienenitrile is sourced from PubChem (CID 134995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).