[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

C48H93O11P — CID 138245698

IUPAC[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C48H93O11P/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-36-39-48(52)59-45(41-55-46(50)37-34-31-28-25-17-14-11-8-5-2)43-57-60(53,54)56-42-44(40-49)58-47(51)38-35-32-29-26-18-15-12-9-6-3/h44-45,49H,4-43H2,1-3H3,(H,53,54)
InChIKeyQNGXKVCMEUGWLO-UHFFFAOYSA-N
MW877.23 g/mol
LogP13.58
Rot. Bonds47

About [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (PubChem CID 138245698) has the molecular formula C48H93O11P and a molecular weight of 877.23 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
PubChem CID138245698
Molecular FormulaC48H93O11P
Molecular Weight877.23 g/mol
Exact Mass876.65
IUPAC Name[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C48H93O11P/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-36-39-48(52)59-45(41-55-46(50)37-34-31-28-25-17-14-11-8-5-2)43-57-60(53,54)56-42-44(40-49)58-47(51)38-35-32-29-26-18-15-12-9-6-3/h44-45,49H,4-43H2,1-3H3,(H,53,54)
InChIKeyQNGXKVCMEUGWLO-UHFFFAOYSA-N
XLogP13.58
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.23
LogP ≤ 513.58
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
[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-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The IUPAC name of [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate (CID 138245698) is [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The canonical SMILES for [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
The InChIKey is QNGXKVCMEUGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93O11P/c1-4-7-10-13-16-19-20-21-22-23-24-27-30-33-36-39-48(52)59-45(41-55-46(50)37-34-31-28-25-17-14-11-8-5-2)43-57-60(53,54)56-42-44(40-49)58-47(51)38-35-32-29-26-18-15-12-9-6-3/h44-45,49H,4-43H2,1-3H3,(H,53,54).
What are the key properties of [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate?
[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate has a molecular weight of 877.23 g/mol, XLogP of 13.58, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138245698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).