(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile

C13H17N — CID 173281041

IUPAC(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile
SMILESCC=C(/C=C\C)/C(C)=C\C=C(/C)C#N
InChIInChI=1S/C13H17N/c1-5-7-13(6-2)12(4)9-8-11(3)10-14/h5-9H,1-4H3/b7-5-,11-8+,12-9-,13-6?
InChIKeyULXMVXFDTNIUBR-WPCZLBMZSA-N
MW187.29 g/mol
LogP3.92
Rot. Bonds3

About (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile

(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile (PubChem CID 173281041) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile.

Molecular Properties

Compound Name(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile
PubChem CID173281041
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile
SMILESCC=C(/C=C\C)/C(C)=C\C=C(/C)C#N
InChIInChI=1S/C13H17N/c1-5-7-13(6-2)12(4)9-8-11(3)10-14/h5-9H,1-4H3/b7-5-,11-8+,12-9-,13-6?
InChIKeyULXMVXFDTNIUBR-WPCZLBMZSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.92
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,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
CID 89404265
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
4-ethylidene-5-methylocta-2,5-diene
CID 123325862
(1Z,3E,4Z)-3-ethylidene-1-methoxy-2-methylhexa-1,4-diene
CID 142869490
(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
CID 176963287
(2E,4E)-2-methylhexa-2,4-dienedinitrile
CID 12698506
(3Z,4Z)-3-ethylidene-2-methylhexa-1,4-diene
CID 142964222
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
CID 89396921
(2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
CID 89217494
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile?
The IUPAC name of (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile (CID 173281041) is (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile.
What is the SMILES notation for (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile?
The canonical SMILES for (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile is CC=C(/C=C\C)/C(C)=C\C=C(/C)C#N.
What is the InChIKey of (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile?
The InChIKey is ULXMVXFDTNIUBR-WPCZLBMZSA-N. The full InChI is InChI=1S/C13H17N/c1-5-7-13(6-2)12(4)9-8-11(3)10-14/h5-9H,1-4H3/b7-5-,11-8+,12-9-,13-6?.
What are the key properties of (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile?
(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile is sourced from PubChem (CID 173281041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).