(E)-5,7,7-trimethyloct-5-enenitrile

C11H19N — CID 88719075

IUPAC(E)-5,7,7-trimethyloct-5-enenitrile
SMILESC/C(=C\C(C)(C)C)CCCC#N
InChIInChI=1S/C11H19N/c1-10(7-5-6-8-12)9-11(2,3)4/h9H,5-7H2,1-4H3/b10-9+
InChIKeyNUBPLSKFJSAWFF-MDZDMXLPSA-N
MW165.28 g/mol
LogP3.67
Rot. Bonds3

About (E)-5,7,7-trimethyloct-5-enenitrile

(E)-5,7,7-trimethyloct-5-enenitrile (PubChem CID 88719075) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (E)-5,7,7-trimethyloct-5-enenitrile.

Molecular Properties

Compound Name(E)-5,7,7-trimethyloct-5-enenitrile
PubChem CID88719075
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(E)-5,7,7-trimethyloct-5-enenitrile
SMILESC/C(=C\C(C)(C)C)CCCC#N
InChIInChI=1S/C11H19N/c1-10(7-5-6-8-12)9-11(2,3)4/h9H,5-7H2,1-4H3/b10-9+
InChIKeyNUBPLSKFJSAWFF-MDZDMXLPSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2,2,4-trimethylhex-3-ene
CID 5365974
5-hydroxy-5-methylhexanenitrile
CID 19885706
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
2,4,4-trimethylpent-2-en-1-amine
CID 79330157
(E)-5-ethylsulfanylhept-5-enenitrile;2,2,3-trimethylbutane
CID 176571014
(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
CID 130921838
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
7-hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
18-methylicos-17-enenitrile
CID 54078352
(E)-4,6,6-trimethylhept-4-en-2-one
CID 12956011
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
henicosanedinitrile
CID 87345062

Frequently Asked Questions

What is the IUPAC name of (E)-5,7,7-trimethyloct-5-enenitrile?
The IUPAC name of (E)-5,7,7-trimethyloct-5-enenitrile (CID 88719075) is (E)-5,7,7-trimethyloct-5-enenitrile.
What is the SMILES notation for (E)-5,7,7-trimethyloct-5-enenitrile?
The canonical SMILES for (E)-5,7,7-trimethyloct-5-enenitrile is C/C(=C\C(C)(C)C)CCCC#N.
What is the InChIKey of (E)-5,7,7-trimethyloct-5-enenitrile?
The InChIKey is NUBPLSKFJSAWFF-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H19N/c1-10(7-5-6-8-12)9-11(2,3)4/h9H,5-7H2,1-4H3/b10-9+.
What are the key properties of (E)-5,7,7-trimethyloct-5-enenitrile?
(E)-5,7,7-trimethyloct-5-enenitrile has a molecular weight of 165.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,7,7-trimethyloct-5-enenitrile is sourced from PubChem (CID 88719075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).