2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid

C36H71O7P — CID 118012335

IUPAC2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,39,40)
InChIKeyXTVMIJWSWBCSDY-UHFFFAOYSA-N
MW646.93 g/mol
LogP11.24
Rot. Bonds34

About 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid

2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid (PubChem CID 118012335) has the molecular formula C36H71O7P and a molecular weight of 646.93 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid
PubChem CID118012335
Molecular FormulaC36H71O7P
Molecular Weight646.93 g/mol
Exact Mass646.49
IUPAC Name2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,39,40)
InChIKeyXTVMIJWSWBCSDY-UHFFFAOYSA-N
XLogP11.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid 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

[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
CID 58948036
14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid
CID 23529898
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid?
The IUPAC name of 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid (CID 118012335) is 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid is CCCCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid?
The InChIKey is XTVMIJWSWBCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3,(H,39,40).
What are the key properties of 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid?
2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid has a molecular weight of 646.93 g/mol, XLogP of 11.24, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid is sourced from PubChem (CID 118012335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).