(E)-3,4,4-trimethylpent-2-enenitrile

C8H13N — CID 13096539

IUPAC(E)-3,4,4-trimethylpent-2-enenitrile
SMILESC/C(=C\C#N)C(C)(C)C
InChIInChI=1S/C8H13N/c1-7(5-6-9)8(2,3)4/h5H,1-4H3/b7-5+
InChIKeyPWILVKJMVVJYDE-FNORWQNLSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds

About (E)-3,4,4-trimethylpent-2-enenitrile

(E)-3,4,4-trimethylpent-2-enenitrile (PubChem CID 13096539) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (E)-3,4,4-trimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-3,4,4-trimethylpent-2-enenitrile
PubChem CID13096539
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(E)-3,4,4-trimethylpent-2-enenitrile
SMILESC/C(=C\C#N)C(C)(C)C
InChIInChI=1S/C8H13N/c1-7(5-6-9)8(2,3)4/h5H,1-4H3/b7-5+
InChIKeyPWILVKJMVVJYDE-FNORWQNLSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Hexenenitrile, 2-ethenyl-2,5-dimethyl-
CID 3024858
(E)-2,4,4-trimethylpent-2-enenitrile
CID 15568612
2,2,5-Trimethylhex-4-enenitrile
CID 13283416
2-Tert-butyl-4,4-dimethylpent-2-enenitrile
CID 2729044
(Z)-2-tert-butyl-4,4-dimethylpent-2-enenitrile
CID 6079771
cis-2-Tert-butyl-2-butenedinitrile
CID 14810343
3,4,4-Trimethylpent-2-enenitrile
CID 56986238
3-Isopropyl-4-methylpent-2-enenitrile
CID 130529058
(E)-5,5-dimethylhex-2-enenitrile
CID 14789761
(Z)-2,4,4-trimethylpent-2-enenitrile
CID 15568613
(Z)-3,4,4-trimethylpent-2-enenitrile
CID 18983458
3,4,4-Trimethylhex-2-enenitrile
CID 54137372

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4-trimethylpent-2-enenitrile?
The IUPAC name of (E)-3,4,4-trimethylpent-2-enenitrile (CID 13096539) is (E)-3,4,4-trimethylpent-2-enenitrile.
What is the SMILES notation for (E)-3,4,4-trimethylpent-2-enenitrile?
The canonical SMILES for (E)-3,4,4-trimethylpent-2-enenitrile is C/C(=C\C#N)C(C)(C)C.
What is the InChIKey of (E)-3,4,4-trimethylpent-2-enenitrile?
The InChIKey is PWILVKJMVVJYDE-FNORWQNLSA-N. The full InChI is InChI=1S/C8H13N/c1-7(5-6-9)8(2,3)4/h5H,1-4H3/b7-5+.
What are the key properties of (E)-3,4,4-trimethylpent-2-enenitrile?
(E)-3,4,4-trimethylpent-2-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4-trimethylpent-2-enenitrile is sourced from PubChem (CID 13096539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).