2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile

C20H35N2P — CID 22750532

IUPAC2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile
SMILESC=CCP(CCCCCCCCCCCC)CC(C#N)CC#N
InChIInChI=1S/C20H35N2P/c1-3-5-6-7-8-9-10-11-12-13-17-23(16-4-2)19-20(18-22)14-15-21/h4,20H,2-3,5-14,16-17,19H2,1H3
InChIKeyDRHBGZTVFKAZHV-UHFFFAOYSA-N
MW334.49 g/mol
LogP6.63
Rot. Bonds16

About 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile

2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile (PubChem CID 22750532) has the molecular formula C20H35N2P and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile.

Molecular Properties

Compound Name2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile
PubChem CID22750532
Molecular FormulaC20H35N2P
Molecular Weight334.49 g/mol
Exact Mass334.25
IUPAC Name2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile
SMILESC=CCP(CCCCCCCCCCCC)CC(C#N)CC#N
InChIInChI=1S/C20H35N2P/c1-3-5-6-7-8-9-10-11-12-13-17-23(16-4-2)19-20(18-22)14-15-21/h4,20H,2-3,5-14,16-17,19H2,1H3
InChIKeyDRHBGZTVFKAZHV-UHFFFAOYSA-N
XLogP6.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
4-dihexylphosphanylbutyl(dihexyl)phosphane
CID 90109945
hexyl-octyl-pentylphosphane
CID 90108526
dodecane;trioctylphosphane;dihydrobromide
CID 173344161
2-diheptylphosphanylethyl(diheptyl)phosphane
CID 90110075
bismuthane;trioctylphosphane
CID 174398286
dibutyl(decyl)phosphane
CID 171559269
tris(trioctylphosphane);tungsten
CID 158972203
2-dioctadecylphosphanylethyl(dioctadecyl)phosphane
CID 21448799
dibutyl(tetradecyl)phosphane
CID 118319275
2-propylhexadecanenitrile
CID 54538320

Frequently Asked Questions

What is the IUPAC name of 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile?
The IUPAC name of 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile (CID 22750532) is 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile.
What is the SMILES notation for 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile?
The canonical SMILES for 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile is C=CCP(CCCCCCCCCCCC)CC(C#N)CC#N.
What is the InChIKey of 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile?
The InChIKey is DRHBGZTVFKAZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2P/c1-3-5-6-7-8-9-10-11-12-13-17-23(16-4-2)19-20(18-22)14-15-21/h4,20H,2-3,5-14,16-17,19H2,1H3.
What are the key properties of 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile?
2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile has a molecular weight of 334.49 g/mol, XLogP of 6.63, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[dodecyl(prop-2-enyl)phosphanyl]methyl]butanedinitrile is sourced from PubChem (CID 22750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).