4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile

C9H18NO3P — CID 126709938

IUPAC4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
SMILESCCCCOP(C)(=O)CCC(O)C#N
InChIInChI=1S/C9H18NO3P/c1-3-4-6-13-14(2,12)7-5-9(11)8-10/h9,11H,3-7H2,1-2H3
InChIKeyOEFDDHDKEMIIEW-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.99
Rot. Bonds7

About 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile

4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile (PubChem CID 126709938) has the molecular formula C9H18NO3P and a molecular weight of 219.22 g/mol. Its IUPAC name is 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
PubChem CID126709938
Molecular FormulaC9H18NO3P
Molecular Weight219.22 g/mol
Exact Mass219.10
IUPAC Name4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
SMILESCCCCOP(C)(=O)CCC(O)C#N
InChIInChI=1S/C9H18NO3P/c1-3-4-6-13-14(2,12)7-5-9(11)8-10/h9,11H,3-7H2,1-2H3
InChIKeyOEFDDHDKEMIIEW-UHFFFAOYSA-N
XLogP1.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane
CID 14693344
1-[butoxy(methyl)phosphoryl]hexane
CID 54339401
(3-cyano-3-hydroxypropyl)-methylphosphinic acid
CID 71533791
1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane
CID 14693345
1-[decyl(methyl)phosphoryl]oxydecane
CID 174626419
1-[methyl(octadecyl)phosphoryl]oxyoctadecane
CID 174492460
butoxy-(4-cyano-4-ethoxybutyl)phosphinic acid
CID 150322262
4-[ethoxy(methyl)phosphoryl]-2-methylbutanenitrile
CID 118336707
(2S)-2-hydroxypentanenitrile
CID 12548639
dibutoxyphosphorylmethanediol
CID 87672065
butyl 5-cyanooctan-4-yl hydrogen phosphate
CID 90475734
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607

Frequently Asked Questions

What is the IUPAC name of 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile?
The IUPAC name of 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile (CID 126709938) is 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile.
What is the SMILES notation for 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile?
The canonical SMILES for 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile is CCCCOP(C)(=O)CCC(O)C#N.
What is the InChIKey of 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile?
The InChIKey is OEFDDHDKEMIIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3P/c1-3-4-6-13-14(2,12)7-5-9(11)8-10/h9,11H,3-7H2,1-2H3.
What are the key properties of 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile?
4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile has a molecular weight of 219.22 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile is sourced from PubChem (CID 126709938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).