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

C8H11NO — CID 10986293

IUPAC(E)-2-formyl-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C=O
InChIInChI=1S/C8H11NO/c1-8(2,3)4-7(5-9)6-10/h4,6H,1-3H3/b7-4+
InChIKeyDRIOEPBIPRMANY-QPJJXVBHSA-N
MW137.18 g/mol
LogP1.68
Rot. Bonds1

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

(E)-2-formyl-4,4-dimethylpent-2-enenitrile (PubChem CID 10986293) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (E)-2-formyl-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-formyl-4,4-dimethylpent-2-enenitrile
PubChem CID10986293
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(E)-2-formyl-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C=O
InChIInChI=1S/C8H11NO/c1-8(2,3)4-7(5-9)6-10/h4,6H,1-3H3/b7-4+
InChIKeyDRIOEPBIPRMANY-QPJJXVBHSA-N
XLogP1.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-formyl-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-formyl-4,4-dimethylpent-2-enenitrile (CID 10986293) is (E)-2-formyl-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-formyl-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-formyl-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)C=O.
What is the InChIKey of (E)-2-formyl-4,4-dimethylpent-2-enenitrile?
The InChIKey is DRIOEPBIPRMANY-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H11NO/c1-8(2,3)4-7(5-9)6-10/h4,6H,1-3H3/b7-4+.
What are the key properties of (E)-2-formyl-4,4-dimethylpent-2-enenitrile?
(E)-2-formyl-4,4-dimethylpent-2-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-formyl-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 10986293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).