4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile

C12H19N — CID 57300447

IUPAC4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile
SMILESC=CCC(C)(C#N)CC(=CC)CC
InChIInChI=1S/C12H19N/c1-5-8-12(4,10-13)9-11(6-2)7-3/h5-6H,1,7-9H2,2-4H3
InChIKeyZXWHKSIYXPLFSS-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.84
Rot. Bonds5

About 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile

4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile (PubChem CID 57300447) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile.

Molecular Properties

Compound Name4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile
PubChem CID57300447
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile
SMILESC=CCC(C)(C#N)CC(=CC)CC
InChIInChI=1S/C12H19N/c1-5-8-12(4,10-13)9-11(6-2)7-3/h5-6H,1,7-9H2,2-4H3
InChIKeyZXWHKSIYXPLFSS-UHFFFAOYSA-N
XLogP3.84
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2,5-dimethyl-2-prop-2-enylhex-4-enenitrile
CID 89307025
2,2-dimethylpent-4-enenitrile;ethane
CID 144998306
(4Z)-7-ethyl-4-ethylidenenona-1,6-diene
CID 59970612
2-amino-2-methylpent-4-enenitrile
CID 88512279
CID 174019372
CID 174019372
2,4,4-trimethylhepta-1,6-diene
CID 15205594
ethane;2-ethyl-2-methylbutanenitrile
CID 162762947
2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
CID 137470419
4-methyl-4-prop-2-enylhepta-1,6-dien-2-amine
CID 174238580
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
2-chloro-4,4-dimethylhepta-2,6-dienenitrile
CID 123666836
ethyl (E)-2-cyano-3-ethyl-2-methylpent-3-enoate
CID 5381816

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile?
The IUPAC name of 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile (CID 57300447) is 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile.
What is the SMILES notation for 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile?
The canonical SMILES for 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile is C=CCC(C)(C#N)CC(=CC)CC.
What is the InChIKey of 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile?
The InChIKey is ZXWHKSIYXPLFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-5-8-12(4,10-13)9-11(6-2)7-3/h5-6H,1,7-9H2,2-4H3.
What are the key properties of 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile?
4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile has a molecular weight of 177.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-2-prop-2-enylhex-4-enenitrile is sourced from PubChem (CID 57300447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).