2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile

C14H18N2O — CID 132571374

IUPAC2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile
SMILESCC(=O)CCC(C#N)(C#N)C=C1CCCCC1
InChIInChI=1S/C14H18N2O/c1-12(17)7-8-14(10-15,11-16)9-13-5-3-2-4-6-13/h9H,2-8H2,1H3
InChIKeyRUVZXKKSTXQEOF-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.28
Rot. Bonds4

About 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile

2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile (PubChem CID 132571374) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile.

Molecular Properties

Compound Name2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile
PubChem CID132571374
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile
SMILESCC(=O)CCC(C#N)(C#N)C=C1CCCCC1
InChIInChI=1S/C14H18N2O/c1-12(17)7-8-14(10-15,11-16)9-13-5-3-2-4-6-13/h9H,2-8H2,1H3
InChIKeyRUVZXKKSTXQEOF-UHFFFAOYSA-N
XLogP3.28
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile?
The IUPAC name of 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile (CID 132571374) is 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile.
What is the SMILES notation for 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile?
The canonical SMILES for 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile is CC(=O)CCC(C#N)(C#N)C=C1CCCCC1.
What is the InChIKey of 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile?
The InChIKey is RUVZXKKSTXQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-12(17)7-8-14(10-15,11-16)9-13-5-3-2-4-6-13/h9H,2-8H2,1H3.
What are the key properties of 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile?
2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile has a molecular weight of 230.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylidenemethyl)-2-(3-oxobutyl)propanedinitrile is sourced from PubChem (CID 132571374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).