[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate

C18H35O10P — CID 138226910

IUPAC[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C18H35O10P/c1-3-4-5-6-7-8-9-10-18(22)28-17(13-25-15(2)20)14-27-29(23,24)26-12-16(21)11-19/h16-17,19,21H,3-14H2,1-2H3,(H,23,24)
InChIKeyOHARXCQUUAUREN-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.09
Rot. Bonds18

About [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate

[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate (PubChem CID 138226910) has the molecular formula C18H35O10P and a molecular weight of 442.44 g/mol. Its IUPAC name is [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate
PubChem CID138226910
Molecular FormulaC18H35O10P
Molecular Weight442.44 g/mol
Exact Mass442.20
IUPAC Name[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C18H35O10P/c1-3-4-5-6-7-8-9-10-18(22)28-17(13-25-15(2)20)14-27-29(23,24)26-12-16(21)11-19/h16-17,19,21H,3-14H2,1-2H3,(H,23,24)
InChIKeyOHARXCQUUAUREN-UHFFFAOYSA-N
XLogP2.09
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.09
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-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate
CID 138226875
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] pentadecanoate
CID 75960103
[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
CID 172653975
[(2S)-1-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 172653962
[(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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate?
The IUPAC name of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate (CID 138226910) is [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate.
What is the SMILES notation for [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate?
The canonical SMILES for [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate?
The InChIKey is OHARXCQUUAUREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O10P/c1-3-4-5-6-7-8-9-10-18(22)28-17(13-25-15(2)20)14-27-29(23,24)26-12-16(21)11-19/h16-17,19,21H,3-14H2,1-2H3,(H,23,24).
What are the key properties of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate?
[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate has a molecular weight of 442.44 g/mol, XLogP of 2.09, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate is sourced from PubChem (CID 138226910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).