2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium

C53H99O11P — CID 176659111

IUPAC2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(CO[P+](=O)[O-])OC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H99O11P/c1-5-9-13-17-21-29-37-47(38-30-22-18-14-10-6-2)62-51(55)42-34-26-25-33-41-50(54)60-45-49(46-61-65(58)59)64-53(57)44-36-28-27-35-43-52(56)63-48(39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h47-49H,5-46H2,1-4H3
InChIKeyBJVQPTKYNCGUTR-UHFFFAOYSA-N
MW943.34 g/mol
LogP14.98
Rot. Bonds50

About 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium

2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium (PubChem CID 176659111) has the molecular formula C53H99O11P and a molecular weight of 943.34 g/mol. Its IUPAC name is 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium.

Molecular Properties

Compound Name2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium
PubChem CID176659111
Molecular FormulaC53H99O11P
Molecular Weight943.34 g/mol
Exact Mass942.69
IUPAC Name2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(CO[P+](=O)[O-])OC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H99O11P/c1-5-9-13-17-21-29-37-47(38-30-22-18-14-10-6-2)62-51(55)42-34-26-25-33-41-50(54)60-45-49(46-61-65(58)59)64-53(57)44-36-28-27-35-43-52(56)63-48(39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h47-49H,5-46H2,1-4H3
InChIKeyBJVQPTKYNCGUTR-UHFFFAOYSA-N
XLogP14.98
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.34
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium?
The IUPAC name of 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium (CID 176659111) is 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium.
What is the SMILES notation for 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium?
The canonical SMILES for 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(CO[P+](=O)[O-])OC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium?
The InChIKey is BJVQPTKYNCGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99O11P/c1-5-9-13-17-21-29-37-47(38-30-22-18-14-10-6-2)62-51(55)42-34-26-25-33-41-50(54)60-45-49(46-61-65(58)59)64-53(57)44-36-28-27-35-43-52(56)63-48(39-31-23-19-15-11-7-3)40-32-24-20-16-12-8-4/h47-49H,5-46H2,1-4H3.
What are the key properties of 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium?
2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium has a molecular weight of 943.34 g/mol, XLogP of 14.98, 50 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxy]propoxy-oxido-oxophosphanium is sourced from PubChem (CID 176659111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).