(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile

C10H13N — CID 143284376

IUPAC(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C(\C=C(/C)C#N)CC
InChIInChI=1S/C10H13N/c1-4-6-10(5-2)7-9(3)8-11/h4,6-7H,1,5H2,2-3H3/b9-7+,10-6-
InChIKeyRYJHWHNQQNDDMQ-BVCWLXBRSA-N
MW147.22 g/mol
LogP2.98
Rot. Bonds3

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

(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile (PubChem CID 143284376) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
PubChem CID143284376
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C(\C=C(/C)C#N)CC
InChIInChI=1S/C10H13N/c1-4-6-10(5-2)7-9(3)8-11/h4,6-7H,1,5H2,2-3H3/b9-7+,10-6-
InChIKeyRYJHWHNQQNDDMQ-BVCWLXBRSA-N
XLogP2.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.98
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

(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
ethane;(3Z,5Z)-6-ethenyl-4-ethylnona-1,3,5-triene
CID 143653088
(3Z,5Z)-4-ethylocta-1,3,5,7-tetraene
CID 142047079
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
CID 176963287
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile (CID 143284376) is (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile is C=C/C=C(\C=C(/C)C#N)CC.
What is the InChIKey of (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is RYJHWHNQQNDDMQ-BVCWLXBRSA-N. The full InChI is InChI=1S/C10H13N/c1-4-6-10(5-2)7-9(3)8-11/h4,6-7H,1,5H2,2-3H3/b9-7+,10-6-.
What are the key properties of (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile?
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 147.22 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 143284376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).