(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane

C11H19N — CID 142548648

IUPAC(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
SMILESC/C(C#N)=C\C=C/C(C)C.CC
InChIInChI=1S/C9H13N.C2H6/c1-8(2)5-4-6-9(3)7-10;1-2/h4-6,8H,1-3H3;1-2H3/b5-4-,9-6+;
InChIKeyCCVDSHZBJXMNMR-QKPHYRDRSA-N
MW165.28 g/mol
LogP3.69
Rot. Bonds2

About (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane

(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane (PubChem CID 142548648) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane.

Molecular Properties

Compound Name(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
PubChem CID142548648
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
SMILESC/C(C#N)=C\C=C/C(C)C.CC
InChIInChI=1S/C9H13N.C2H6/c1-8(2)5-4-6-9(3)7-10;1-2/h4-6,8H,1-3H3;1-2H3/b5-4-,9-6+;
InChIKeyCCVDSHZBJXMNMR-QKPHYRDRSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.69
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

ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2E,4E)-2-methylhexa-2,4-dienedinitrile
CID 12698506
2,6-dimethylhepta-2,4-diene;2,7-dimethylocta-2,4,6-triene
CID 162298747
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
2,6-dimethylhepta-2,4-diene;2,7-dimethylocta-2,4,6-triene;methane
CID 162272245
ethane;(2E,3Z,5Z)-2-ethylidene-7-methylocta-3,5-dienenitrile
CID 142062606
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
2,6-dimethylhepta-2,4-dienal
CID 171535580
(2E,4Z)-N,6-dimethylhepta-2,4-dien-2-amine
CID 126583961
(3Z,5E)-3,7-dimethylocta-1,3,5-triene
CID 6436632
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
CID 89404265

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane?
The IUPAC name of (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane (CID 142548648) is (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane.
What is the SMILES notation for (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane?
The canonical SMILES for (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane is C/C(C#N)=C\C=C/C(C)C.CC.
What is the InChIKey of (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane?
The InChIKey is CCVDSHZBJXMNMR-QKPHYRDRSA-N. The full InChI is InChI=1S/C9H13N.C2H6/c1-8(2)5-4-6-9(3)7-10;1-2/h4-6,8H,1-3H3;1-2H3/b5-4-,9-6+;.
What are the key properties of (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane?
(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane has a molecular weight of 165.28 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane is sourced from PubChem (CID 142548648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).