ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile

C10H15N — CID 143068886

IUPACethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C\C=C(/C)C#N.CC
InChIInChI=1S/C8H9N.C2H6/c1-3-4-5-6-8(2)7-9;1-2/h3-6H,1H2,2H3;1-2H3/b5-4-,8-6+;
InChIKeyHCSXYTHWBJQFPK-NLAQHMENSA-N
MW149.24 g/mol
LogP3.22
Rot. Bonds2

About ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile

ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile (PubChem CID 143068886) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
PubChem CID143068886
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Nameethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C\C=C(/C)C#N.CC
InChIInChI=1S/C8H9N.C2H6/c1-3-4-5-6-8(2)7-9;1-2/h3-6H,1H2,2H3;1-2H3/b5-4-,8-6+;
InChIKeyHCSXYTHWBJQFPK-NLAQHMENSA-N
XLogP3.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 53.22
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,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
(2E,4E)-2-methylhexa-2,4-dienedinitrile
CID 12698506
(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
CID 142548648
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
6-bromohepta-1,3,5-triene
CID 123654102
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
(3Z)-2-propan-2-ylidenehexa-3,5-dienenitrile
CID 142026515
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
CID 89404265
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(3Z,5Z)-3-ethylocta-3,5,7-trienenitrile
CID 130257091

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile (CID 143068886) is ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile is C=C/C=C\C=C(/C)C#N.CC.
What is the InChIKey of ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is HCSXYTHWBJQFPK-NLAQHMENSA-N. The full InChI is InChI=1S/C8H9N.C2H6/c1-3-4-5-6-8(2)7-9;1-2/h3-6H,1H2,2H3;1-2H3/b5-4-,8-6+;.
What are the key properties of ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile?
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 149.24 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 143068886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).