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

C11H17N — CID 144521597

IUPAC(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
SMILESC=C/C=C\C=C(/C)C#N.CCC
InChIInChI=1S/C8H9N.C3H8/c1-3-4-5-6-8(2)7-9;1-3-2/h3-6H,1H2,2H3;3H2,1-2H3/b5-4-,8-6+;
InChIKeyCFLIHCNKYUGOGZ-NLAQHMENSA-N
MW163.26 g/mol
LogP3.61
Rot. Bonds2

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

(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane (PubChem CID 144521597) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane.

Molecular Properties

Compound Name(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
PubChem CID144521597
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
SMILESC=C/C=C\C=C(/C)C#N.CCC
InChIInChI=1S/C8H9N.C3H8/c1-3-4-5-6-8(2)7-9;1-3-2/h3-6H,1H2,2H3;3H2,1-2H3/b5-4-,8-6+;
InChIKeyCFLIHCNKYUGOGZ-NLAQHMENSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.61
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
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(3Z,5Z)-3-ethylocta-3,5,7-trienenitrile
CID 130257091
ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
(3Z)-hexa-1,3,5-triene;propane;prop-1-ene
CID 142406925
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
CID 176963287
(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
CID 142548648
(2E,4Z)-7-(methoxymethyl)-2-methyl-6-methylidenenona-2,4-dienenitrile
CID 143445458
benzene;(3Z)-hexa-1,3,5-triene;propane
CID 159956951
6-bromohepta-1,3,5-triene
CID 123654102

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane?
The IUPAC name of (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane (CID 144521597) is (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane.
What is the SMILES notation for (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane?
The canonical SMILES for (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane is C=C/C=C\C=C(/C)C#N.CCC.
What is the InChIKey of (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane?
The InChIKey is CFLIHCNKYUGOGZ-NLAQHMENSA-N. The full InChI is InChI=1S/C8H9N.C3H8/c1-3-4-5-6-8(2)7-9;1-3-2/h3-6H,1H2,2H3;3H2,1-2H3/b5-4-,8-6+;.
What are the key properties of (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane?
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane has a molecular weight of 163.26 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane is sourced from PubChem (CID 144521597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).