[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate

C118H226O25P3-3 — CID 165031820

IUPAC[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H81O9P.C39H77O9P.C36H71O7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-38-41(39-51-53(47,48)50-37-40(44)6-3)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-34-37(35-47-49(43,44)46-33-36(40)6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19-22,40-41,44H,4-18,23-39H2,1-3H3,(H,47,48);36-37,40H,4-35H2,1-3H3,(H,43,44);34H,4-33H2,1-3H3,(H,39,40)/p-3/b21-19-,22-20-;;/t40?,41-;36?,37-;34-/m111/s1
InChIKeyMTSZRCIXPWSTPW-JBXUHVBISA-K
MW2138.00 g/mol
LogP33.07
Rot. Bonds112

About [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate (PubChem CID 165031820) has the molecular formula C118H226O25P3-3 and a molecular weight of 2138.00 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate
PubChem CID165031820
Molecular FormulaC118H226O25P3-3
Molecular Weight2138.00 g/mol
Exact Mass2136.56
IUPAC Name[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H81O9P.C39H77O9P.C36H71O7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-38-41(39-51-53(47,48)50-37-40(44)6-3)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-34-37(35-47-49(43,44)46-33-36(40)6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19-22,40-41,44H,4-18,23-39H2,1-3H3,(H,47,48);36-37,40H,4-35H2,1-3H3,(H,43,44);34H,4-33H2,1-3H3,(H,39,40)/p-3/b21-19-,22-20-;;/t40?,41-;36?,37-;34-/m111/s1
InChIKeyMTSZRCIXPWSTPW-JBXUHVBISA-K
XLogP33.07
TPSA364.80 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds112
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.00
LogP ≤ 533.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate with MolForge

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Related Compounds

[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 86290186
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] phosphate
CID 86290185
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 140934991
sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
CID 171361577
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
CID 5283513

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate?
The IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate (CID 165031820) is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate.
What is the SMILES notation for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate?
The canonical SMILES for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(O)CC)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(C)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate?
The InChIKey is MTSZRCIXPWSTPW-JBXUHVBISA-K. The full InChI is InChI=1S/C43H81O9P.C39H77O9P.C36H71O7P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-38-41(39-51-53(47,48)50-37-40(44)6-3)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-34-37(35-47-49(43,44)46-33-36(40)6-3)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(37)41-32-34(33-42-44(3,39)40)43-36(38)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19-22,40-41,44H,4-18,23-39H2,1-3H3,(H,47,48);36-37,40H,4-35H2,1-3H3,(H,43,44);34H,4-33H2,1-3H3,(H,39,40)/p-3/b21-19-,22-20-;;/t40?,41-;36?,37-;34-/m111/s1.
What are the key properties of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate?
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate has a molecular weight of 2138.00 g/mol, XLogP of 33.07, 112 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-hydroxybutyl phosphate;[(2R)-2,3-di(hexadecanoyloxy)propoxy]-methylphosphinate;[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-hydroxybutyl phosphate is sourced from PubChem (CID 165031820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).