[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

C22H45O9P — CID 20843305

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)
InChIKeyODJYINYQGFIIRK-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.86
Rot. Bonds23

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (PubChem CID 20843305) has the molecular formula C22H45O9P and a molecular weight of 484.57 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
PubChem CID20843305
Molecular FormulaC22H45O9P
Molecular Weight484.57 g/mol
Exact Mass484.28
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)
InChIKeyODJYINYQGFIIRK-UHFFFAOYSA-N
XLogP3.86
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 15706014
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 90659369
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (CID 20843305) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The InChIKey is ODJYINYQGFIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate has a molecular weight of 484.57 g/mol, XLogP of 3.86, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 20843305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).