1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate

C25H52NO5P — CID 88671924

IUPAC1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
SMILESCCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC=O
InChIInChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29-24-27)23-31-32(28)30-22-19-18-21-26(2)3/h24-25,28H,4-23H2,1-3H3
InChIKeyPJQSYIXVRATODL-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.99
Rot. Bonds26

About 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate

1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate (PubChem CID 88671924) has the molecular formula C25H52NO5P and a molecular weight of 477.67 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate.

Molecular Properties

Compound Name1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
PubChem CID88671924
Molecular FormulaC25H52NO5P
Molecular Weight477.67 g/mol
Exact Mass477.36
IUPAC Name1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate
SMILESCCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC=O
InChIInChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29-24-27)23-31-32(28)30-22-19-18-21-26(2)3/h24-25,28H,4-23H2,1-3H3
InChIKeyPJQSYIXVRATODL-UHFFFAOYSA-N
XLogP6.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxydocosan-2-yl acetate
CID 88671912
1-[2-(dimethylamino)ethoxy-hydroxyphosphanyl]oxynonadecan-2-yl butanoate
CID 54005903
octadecan-8-yl formate
CID 171797323
hexatriacontan-18-yl formate
CID 144696165
1-ethoxydecan-3-yl formate
CID 173324667
[1-[3-(dimethylamino)propoxy-hydroxyphosphanyl]oxy-3-(2-octadecoxyphenyl)propan-2-yl] acetate
CID 54480120
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
decan-4-yl formate;3-[2-(dimethylamino)ethylamino]-4-[octyl(8-octylhexadecyl)amino]cyclobut-3-ene-1,2-dione;formic acid
CID 171538936
butane;2-[butyl(heptyl)amino]ethanol;henicosan-10-yl formate;2-octylundecyl formate
CID 169229317
[(2S,6R)-2-hydroxyundecan-6-yl] formate
CID 23230297
propyl tetradecyl hydrogen phosphite
CID 121403997
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate?
The IUPAC name of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate (CID 88671924) is 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate.
What is the SMILES notation for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate?
The canonical SMILES for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate is CCCCCCCCCCCCCCCCC(COP(O)OCCCCN(C)C)OC=O.
What is the InChIKey of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate?
The InChIKey is PJQSYIXVRATODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO5P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(29-24-27)23-31-32(28)30-22-19-18-21-26(2)3/h24-25,28H,4-23H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate?
1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate has a molecular weight of 477.67 g/mol, XLogP of 6.99, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butoxy-hydroxyphosphanyl]oxyoctadecan-2-yl formate is sourced from PubChem (CID 88671924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).