[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

C56H109O11P — CID 138212550

IUPAC[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H109O11P/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-33-18-15-12-9-6-3/h52-53,57H,4-51H2,1-3H3,(H,61,62)
InChIKeyMOGCVRQUWSUKCJ-UHFFFAOYSA-N
MW989.45 g/mol
LogP16.70
Rot. Bonds55

About [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate (PubChem CID 138212550) has the molecular formula C56H109O11P and a molecular weight of 989.45 g/mol. Its IUPAC name is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
PubChem CID138212550
Molecular FormulaC56H109O11P
Molecular Weight989.45 g/mol
Exact Mass988.77
IUPAC Name[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C56H109O11P/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-33-18-15-12-9-6-3/h52-53,57H,4-51H2,1-3H3,(H,61,62)
InChIKeyMOGCVRQUWSUKCJ-UHFFFAOYSA-N
XLogP16.70
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds55
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.45
LogP ≤ 516.70
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-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 138245698
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 138286003
[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 [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?
The IUPAC name of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate (CID 138212550) is [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate.
What is the SMILES notation for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?
The canonical SMILES for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?
The InChIKey is MOGCVRQUWSUKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H109O11P/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-38-41-44-47-56(60)67-53(49-63-54(58)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-33-18-15-12-9-6-3/h52-53,57H,4-51H2,1-3H3,(H,61,62).
What are the key properties of [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate has a molecular weight of 989.45 g/mol, XLogP of 16.70, 55 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 138212550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).