[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate

C54H105O11P — CID 138286003

IUPAC[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h50-51,55H,4-49H2,1-3H3,(H,59,60)
InChIKeyWBJUUCBGSHYLOD-UHFFFAOYSA-N
MW961.40 g/mol
LogP15.92
Rot. Bonds53

About [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate

[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate (PubChem CID 138286003) has the molecular formula C54H105O11P and a molecular weight of 961.40 g/mol. Its IUPAC name is [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
PubChem CID138286003
Molecular FormulaC54H105O11P
Molecular Weight961.40 g/mol
Exact Mass960.74
IUPAC Name[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H105O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h50-51,55H,4-49H2,1-3H3,(H,59,60)
InChIKeyWBJUUCBGSHYLOD-UHFFFAOYSA-N
XLogP15.92
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.40
LogP ≤ 515.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 138165502
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 138212550
[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 138245698
[1-hexadecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138305717
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] icosanoate
CID 138204596
[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 138151127
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138217374
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
CID 138257877
[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 71771285
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977

Frequently Asked Questions

What is the IUPAC name of [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The IUPAC name of [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate (CID 138286003) is [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The canonical SMILES for [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
The InChIKey is WBJUUCBGSHYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H105O11P/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-34-37-40-43-52(56)61-47-51(65-54(58)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-31-18-15-12-9-6-3/h50-51,55H,4-49H2,1-3H3,(H,59,60).
What are the key properties of [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate?
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate has a molecular weight of 961.40 g/mol, XLogP of 15.92, 53 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 138286003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).