[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate

C50H97O10P — CID 138276198

IUPAC[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-61(55,56)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,47-48,51-52H,3-16,18,20-46H2,1-2H3,(H,55,56)/b19-17-
InChIKeyUXFRYVFGPFXUKQ-ZPHPHTNESA-N
MW889.29 g/mol
LogP14.35
Rot. Bonds49

About [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate

[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate (PubChem CID 138276198) has the molecular formula C50H97O10P and a molecular weight of 889.29 g/mol. Its IUPAC name is [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
PubChem CID138276198
Molecular FormulaC50H97O10P
Molecular Weight889.29 g/mol
Exact Mass888.68
IUPAC Name[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-61(55,56)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,47-48,51-52H,3-16,18,20-46H2,1-2H3,(H,55,56)/b19-17-
InChIKeyUXFRYVFGPFXUKQ-ZPHPHTNESA-N
XLogP14.35
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.29
LogP ≤ 514.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octadecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138165847
[1-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138143106
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-icosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138259243
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
CID 138228917
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-henicos-11-enoate
CID 138306029
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-undecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138191780
[1-[[2-[(Z)-henicos-11-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138146116
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138284798
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138172645
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tricosanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138123234
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] tricosanoate
CID 138289845
[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138136413

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?
The IUPAC name of [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate (CID 138276198) is [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?
The InChIKey is UXFRYVFGPFXUKQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C50H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)59-47(43-51)45-57-61(55,56)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,47-48,51-52H,3-16,18,20-46H2,1-2H3,(H,55,56)/b19-17-.
What are the key properties of [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate?
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate has a molecular weight of 889.29 g/mol, XLogP of 14.35, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate is sourced from PubChem (CID 138276198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).