[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate

C34H67O10P — CID 138297774

IUPAC[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C34H67O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-34(38)44-32(29-41-33(37)25-4-2)30-43-45(39,40)42-28-31(36)27-35/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)
InChIKeyXMGVJILHVKCJRG-UHFFFAOYSA-N
MW666.87 g/mol
LogP8.33
Rot. Bonds34

About [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate

[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate (PubChem CID 138297774) has the molecular formula C34H67O10P and a molecular weight of 666.87 g/mol. Its IUPAC name is [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
PubChem CID138297774
Molecular FormulaC34H67O10P
Molecular Weight666.87 g/mol
Exact Mass666.45
IUPAC Name[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C34H67O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-34(38)44-32(29-41-33(37)25-4-2)30-43-45(39,40)42-28-31(36)27-35/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)
InChIKeyXMGVJILHVKCJRG-UHFFFAOYSA-N
XLogP8.33
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] heptanoate
CID 138264441
[1-decanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 133030837
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 56968496
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate?
The IUPAC name of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate (CID 138297774) is [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate.
What is the SMILES notation for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate?
The canonical SMILES for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate?
The InChIKey is XMGVJILHVKCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-34(38)44-32(29-41-33(37)25-4-2)30-43-45(39,40)42-28-31(36)27-35/h31-32,35-36H,3-30H2,1-2H3,(H,39,40).
What are the key properties of [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate?
[1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate has a molecular weight of 666.87 g/mol, XLogP of 8.33, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 138297774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).