[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate

C23H45O10P — CID 138254181

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C23H45O10P/c1-3-5-7-9-10-11-13-15-23(27)33-21(18-30-22(26)14-12-8-6-4-2)19-32-34(28,29)31-17-20(25)16-24/h20-21,24-25H,3-19H2,1-2H3,(H,28,29)
InChIKeyRNNWJSLUJYYRML-UHFFFAOYSA-N
MW512.58 g/mol
LogP4.04
Rot. Bonds23

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate (PubChem CID 138254181) has the molecular formula C23H45O10P and a molecular weight of 512.58 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate
PubChem CID138254181
Molecular FormulaC23H45O10P
Molecular Weight512.58 g/mol
Exact Mass512.28
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C23H45O10P/c1-3-5-7-9-10-11-13-15-23(27)33-21(18-30-22(26)14-12-8-6-4-2)19-32-34(28,29)31-17-20(25)16-24/h20-21,24-25H,3-19H2,1-2H3,(H,28,29)
InChIKeyRNNWJSLUJYYRML-UHFFFAOYSA-N
XLogP4.04
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 54.04
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

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(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
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate (CID 138254181) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate?
The InChIKey is RNNWJSLUJYYRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O10P/c1-3-5-7-9-10-11-13-15-23(27)33-21(18-30-22(26)14-12-8-6-4-2)19-32-34(28,29)31-17-20(25)16-24/h20-21,24-25H,3-19H2,1-2H3,(H,28,29).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate has a molecular weight of 512.58 g/mol, XLogP of 4.04, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] decanoate is sourced from PubChem (CID 138254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).