[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid

C40H79O7P — CID 58948036

IUPAC[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,43,44)/t38-/m1/s1
InChIKeyUFUOTPWBQVICHR-KXQOOQHDSA-N
MW703.04 g/mol
LogP12.80
Rot. Bonds38

About [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid

[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid (PubChem CID 58948036) has the molecular formula C40H79O7P and a molecular weight of 703.04 g/mol. Its IUPAC name is [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
PubChem CID58948036
Molecular FormulaC40H79O7P
Molecular Weight703.04 g/mol
Exact Mass702.56
IUPAC Name[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,43,44)/t38-/m1/s1
InChIKeyUFUOTPWBQVICHR-KXQOOQHDSA-N
XLogP12.80
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 512.80
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'}

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Related Compounds

2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid
CID 118012335
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-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid?
The IUPAC name of [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid (CID 58948036) is [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid.
What is the SMILES notation for [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid?
The canonical SMILES for [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid?
The InChIKey is UFUOTPWBQVICHR-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H79O7P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(41)45-36-38(37-46-48(3,43)44)47-40(42)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h38H,4-37H2,1-3H3,(H,43,44)/t38-/m1/s1.
What are the key properties of [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid?
[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid has a molecular weight of 703.04 g/mol, XLogP of 12.80, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid is sourced from PubChem (CID 58948036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).