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

C22H43O10P — CID 138226875

IUPAC[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C22H43O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)32-21(17-29-19(2)24)18-31-33(27,28)30-16-20(25)15-23/h20-21,23,25H,3-18H2,1-2H3,(H,27,28)
InChIKeyOGXRAIDZURYBTL-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.65
Rot. Bonds22

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

[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate (PubChem CID 138226875) has the molecular formula C22H43O10P and a molecular weight of 498.55 g/mol. Its IUPAC name is [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate
PubChem CID138226875
Molecular FormulaC22H43O10P
Molecular Weight498.55 g/mol
Exact Mass498.26
IUPAC Name[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C22H43O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)32-21(17-29-19(2)24)18-31-33(27,28)30-16-20(25)15-23/h20-21,23,25H,3-18H2,1-2H3,(H,27,28)
InChIKeyOGXRAIDZURYBTL-UHFFFAOYSA-N
XLogP3.65
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.65
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'}

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

[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] decanoate
CID 138226910
[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)-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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate?
The IUPAC name of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate (CID 138226875) is [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate?
The canonical SMILES for [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=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] tetradecanoate?
The InChIKey is OGXRAIDZURYBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)32-21(17-29-19(2)24)18-31-33(27,28)30-16-20(25)15-23/h20-21,23,25H,3-18H2,1-2H3,(H,27,28).
What are the key properties of [1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate?
[1-acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] tetradecanoate has a molecular weight of 498.55 g/mol, XLogP of 3.65, 22 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] tetradecanoate is sourced from PubChem (CID 138226875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).