[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

C50H97O11P — CID 138151127

IUPAC[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H97O11P/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-49(53)60-46(42-51)44-58-62(55,56)59-45-47(43-57-48(52)39-36-33-30-27-18-15-12-9-6-3)61-50(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h46-47,51H,4-45H2,1-3H3,(H,55,56)
InChIKeyFFHZHJTVGIJHFA-UHFFFAOYSA-N
MW905.29 g/mol
LogP14.36
Rot. Bonds49

About [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (PubChem CID 138151127) has the molecular formula C50H97O11P and a molecular weight of 905.29 g/mol. Its IUPAC name is [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
PubChem CID138151127
Molecular FormulaC50H97O11P
Molecular Weight905.29 g/mol
Exact Mass904.68
IUPAC Name[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C50H97O11P/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-49(53)60-46(42-51)44-58-62(55,56)59-45-47(43-57-48(52)39-36-33-30-27-18-15-12-9-6-3)61-50(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h46-47,51H,4-45H2,1-3H3,(H,55,56)
InChIKeyFFHZHJTVGIJHFA-UHFFFAOYSA-N
XLogP14.36
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.29
LogP ≤ 514.36
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
[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-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-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (CID 138151127) is [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
The InChIKey is FFHZHJTVGIJHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H97O11P/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-49(53)60-46(42-51)44-58-62(55,56)59-45-47(43-57-48(52)39-36-33-30-27-18-15-12-9-6-3)61-50(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h46-47,51H,4-45H2,1-3H3,(H,55,56).
What are the key properties of [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?
[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate has a molecular weight of 905.29 g/mol, XLogP of 14.36, 49 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 138151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).