4-oxo-2-propylhex-2-enenitrile

C9H13NO — CID 134970629

IUPAC4-oxo-2-propylhex-2-enenitrile
SMILESCCCC(C#N)=CC(=O)CC
InChIInChI=1S/C9H13NO/c1-3-5-8(7-10)6-9(11)4-2/h6H,3-5H2,1-2H3
InChIKeyQSTYZNADANDBFK-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.22
Rot. Bonds4

About 4-oxo-2-propylhex-2-enenitrile

4-oxo-2-propylhex-2-enenitrile (PubChem CID 134970629) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-oxo-2-propylhex-2-enenitrile.

Molecular Properties

Compound Name4-oxo-2-propylhex-2-enenitrile
PubChem CID134970629
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-oxo-2-propylhex-2-enenitrile
SMILESCCCC(C#N)=CC(=O)CC
InChIInChI=1S/C9H13NO/c1-3-5-8(7-10)6-9(11)4-2/h6H,3-5H2,1-2H3
InChIKeyQSTYZNADANDBFK-UHFFFAOYSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethyl-6-oxocyclohexa-1,4-dienecarbonitrile
CID 11378572
3-Ethenyl-3-methyl-6-oxocyclohexa-1,4-diene-1-carbonitrile
CID 44815557
(3E,7E)-3,7-dimethyl-11-oxododeca-3,7-dienenitrile
CID 49797944
(Z)-2-methyl-4-oxopent-2-enenitrile
CID 20691732
7-Methyl-5-oxooct-6-enenitrile
CID 88726977
Tigloylcyanide
CID 11105331
2,6-Diethyl-3-cyano-4-oxopyran
CID 129702985
(Z)-2-tert-butyl-5,5-dimethyl-4-oxohex-2-enenitrile
CID 15314658
2-(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
CID 287397
2-(2,3,5-Trimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)propanedinitrile
CID 11041725
(E)-2-(2,2-dimethylpropanoyl)-4,4-dimethylpent-2-enenitrile
CID 12174854
(E)-2-acetyl-4-methylpent-2-enenitrile
CID 13227868

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-propylhex-2-enenitrile?
The IUPAC name of 4-oxo-2-propylhex-2-enenitrile (CID 134970629) is 4-oxo-2-propylhex-2-enenitrile.
What is the SMILES notation for 4-oxo-2-propylhex-2-enenitrile?
The canonical SMILES for 4-oxo-2-propylhex-2-enenitrile is CCCC(C#N)=CC(=O)CC.
What is the InChIKey of 4-oxo-2-propylhex-2-enenitrile?
The InChIKey is QSTYZNADANDBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-5-8(7-10)6-9(11)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-oxo-2-propylhex-2-enenitrile?
4-oxo-2-propylhex-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-propylhex-2-enenitrile is sourced from PubChem (CID 134970629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).