(E)-4,4-dimethylpent-2-enenitrile

C7H11N — CID 5368878

IUPAC(E)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C/C#N
InChIInChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3/b5-4+
InChIKeyGCTNTYCHYKCHEK-SNAWJCMRSA-N
MW109.17 g/mol
LogP2.11
Rot. Bonds

About (E)-4,4-dimethylpent-2-enenitrile

(E)-4,4-dimethylpent-2-enenitrile (PubChem CID 5368878) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is (E)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4,4-dimethylpent-2-enenitrile
PubChem CID5368878
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name(E)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C/C#N
InChIInChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3/b5-4+
InChIKeyGCTNTYCHYKCHEK-SNAWJCMRSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-4,4-dimethylpent-2-enenitrile (CID 5368878) is (E)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C/C#N.
What is the InChIKey of (E)-4,4-dimethylpent-2-enenitrile?
The InChIKey is GCTNTYCHYKCHEK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11N/c1-7(2,3)5-4-6-8/h4-5H,1-3H3/b5-4+.
What are the key properties of (E)-4,4-dimethylpent-2-enenitrile?
(E)-4,4-dimethylpent-2-enenitrile has a molecular weight of 109.17 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 5368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).