3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile

C21H42NO5P — CID 158870030

IUPAC3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
SMILESCCCCOCC(COCCCC)(COCCCC)COP(C)OCCC#N
InChIInChI=1S/C21H42NO5P/c1-5-8-13-23-17-21(18-24-14-9-6-2,19-25-15-10-7-3)20-27-28(4)26-16-11-12-22/h5-11,13-20H2,1-4H3
InChIKeyBFSWARBESJPMBN-UHFFFAOYSA-N
MW419.54 g/mol
LogP5.31
Rot. Bonds21

About 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile

3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile (PubChem CID 158870030) has the molecular formula C21H42NO5P and a molecular weight of 419.54 g/mol. Its IUPAC name is 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
PubChem CID158870030
Molecular FormulaC21H42NO5P
Molecular Weight419.54 g/mol
Exact Mass419.28
IUPAC Name3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
SMILESCCCCOCC(COCCCC)(COCCCC)COP(C)OCCC#N
InChIInChI=1S/C21H42NO5P/c1-5-8-13-23-17-21(18-24-14-9-6-2,19-25-15-10-7-3)20-27-28(4)26-16-11-12-22/h5-11,13-20H2,1-4H3
InChIKeyBFSWARBESJPMBN-UHFFFAOYSA-N
XLogP5.31
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile
CID 58689682
2-[2-[2-cyanoethoxy(methyl)phosphanyl]oxyethoxy]ethylazanide;rutherfordium
CID 173481454
3-(4-propoxybutoxy)propanenitrile
CID 146175563
4-pentoxybutanenitrile
CID 43275140
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
2-(2-butoxyethoxy)acetonitrile
CID 29001467
N-[3-[2-[[2-cyanoethoxy-(dipropylamino)phosphanyl]oxymethyl]-2-(3-formamidopropoxymethyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]propoxy]propyl]-2,2,2-trifluoroacetamide
CID 144795138
2-[2,2-bis(dodecoxymethyl)-3-(2-hydroxyethoxy)propoxy]ethanol
CID 131740227
2-(3-butoxypropylamino)acetonitrile
CID 115577389
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[4-[3-(3-deuteriooxypropoxy)-2,2-bis(3-deuteriooxypropoxymethyl)propoxy]butoxyphosphanyloxy]propanenitrile;nickel(2+);propane
CID 177125193

Frequently Asked Questions

What is the IUPAC name of 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile (CID 158870030) is 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile is CCCCOCC(COCCCC)(COCCCC)COP(C)OCCC#N.
What is the InChIKey of 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile?
The InChIKey is BFSWARBESJPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO5P/c1-5-8-13-23-17-21(18-24-14-9-6-2,19-25-15-10-7-3)20-27-28(4)26-16-11-12-22/h5-11,13-20H2,1-4H3.
What are the key properties of 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile?
3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile has a molecular weight of 419.54 g/mol, XLogP of 5.31, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 158870030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).