3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile

C11H22NO4P — CID 14362805

IUPAC3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
SMILESCCOC(OCC)P(=O)(OCC)C(C)CC#N
InChIInChI=1S/C11H22NO4P/c1-5-14-11(15-6-2)17(13,16-7-3)10(4)8-9-12/h10-11H,5-8H2,1-4H3
InChIKeyHGLAVBZRLGDYJB-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.96
Rot. Bonds9

About 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile

3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile (PubChem CID 14362805) has the molecular formula C11H22NO4P and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile.

Molecular Properties

Compound Name3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
PubChem CID14362805
Molecular FormulaC11H22NO4P
Molecular Weight263.27 g/mol
Exact Mass263.13
IUPAC Name3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile
SMILESCCOC(OCC)P(=O)(OCC)C(C)CC#N
InChIInChI=1S/C11H22NO4P/c1-5-14-11(15-6-2)17(13,16-7-3)10(4)8-9-12/h10-11H,5-8H2,1-4H3
InChIKeyHGLAVBZRLGDYJB-UHFFFAOYSA-N
XLogP2.96
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[diethoxymethyl(ethoxy)phosphoryl]-3-methylbutan-1-amine
CID 102433122
3-diethoxyphosphorylpentanenitrile
CID 54443220
1-bromo-1-[diethoxymethyl(ethoxy)phosphoryl]propane
CID 146629456
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447
[cyano(ethoxy)methyl]-ethoxyphosphinic acid
CID 150135175
2-[ethoxy(propan-2-yloxy)phosphoryl]acetonitrile
CID 146474105
N-[bis[diethoxymethyl(ethoxy)phosphoryl]methyl]cycloheptanamine
CID 102231884
1-[1-aminoethyl(ethoxy)phosphoryl]ethanamine;hydrochloride
CID 22415619
(2R)-2-[[(1R)-1-[diethoxymethyl(ethoxy)phosphoryl]propyl]amino]-4-methylpentanoic acid
CID 129382691
(3S,5R)-3,5-diethoxyhexanenitrile
CID 101255665

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile?
The IUPAC name of 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile (CID 14362805) is 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile.
What is the SMILES notation for 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile?
The canonical SMILES for 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile is CCOC(OCC)P(=O)(OCC)C(C)CC#N.
What is the InChIKey of 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile?
The InChIKey is HGLAVBZRLGDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO4P/c1-5-14-11(15-6-2)17(13,16-7-3)10(4)8-9-12/h10-11H,5-8H2,1-4H3.
What are the key properties of 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile?
3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile has a molecular weight of 263.27 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxymethyl(ethoxy)phosphoryl]butanenitrile is sourced from PubChem (CID 14362805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).