[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane

C201H413O21P3 — CID 162081167

IUPAC[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
SMILESC.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(C)(C)C)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C
InChIInChI=1S/C49H99O7P.C45H91O7P.C43H87O7P.C23H48.C21H44.C19H40.CH4/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-47(46-56-57(51,52)55-44-42-49(3,4)5)45-54-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h47H,6-46H2,1-5H3,(H,51,52);43H,6-42H2,1-5H3,(H,47,48);41H,6-40H2,1-5H3,(H,45,46);3-23H2,1-2H3;3-21H2,1-2H3;3-19H2,1-2H3;1H4
InChIKeyZCJCAVVURIGCFV-UHFFFAOYSA-N
MW3259.42 g/mol
LogP71.75
Rot. Bonds182

About [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane

[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane (PubChem CID 162081167) has the molecular formula C201H413O21P3 and a molecular weight of 3259.42 g/mol. Its IUPAC name is [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane.

Molecular Properties

Compound Name[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
PubChem CID162081167
Molecular FormulaC201H413O21P3
Molecular Weight3259.42 g/mol
Exact Mass3257.05
IUPAC Name[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
SMILESC.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(C)(C)C)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C
InChIInChI=1S/C49H99O7P.C45H91O7P.C43H87O7P.C23H48.C21H44.C19H40.CH4/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-47(46-56-57(51,52)55-44-42-49(3,4)5)45-54-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h47H,6-46H2,1-5H3,(H,51,52);43H,6-42H2,1-5H3,(H,47,48);41H,6-40H2,1-5H3,(H,45,46);3-23H2,1-2H3;3-21H2,1-2H3;3-19H2,1-2H3;1H4
InChIKeyZCJCAVVURIGCFV-UHFFFAOYSA-N
XLogP71.75
TPSA273.87 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds182
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003259.42
LogP ≤ 571.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane with MolForge

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Related Compounds

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(12,12-dimethyltridecanoyloxy)propan-2-yl] pentadecanoate
CID 176746409
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
CID 90866110
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] octadecanoate
CID 175190223
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane
CID 138403238
2-[hydroxy-[(2R)-2-octadeca-9,12-dienoxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91252841
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256

Frequently Asked Questions

What is the IUPAC name of [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane?
The IUPAC name of [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane (CID 162081167) is [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane.
What is the SMILES notation for [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane?
The canonical SMILES for [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane is C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(C)(C)C)OCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C.CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCC(C)(C)C.
What is the InChIKey of [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane?
The InChIKey is ZCJCAVVURIGCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99O7P.C45H91O7P.C43H87O7P.C23H48.C21H44.C19H40.CH4/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-43-53-47(46-56-57(51,52)55-44-42-49(3,4)5)45-54-48(50)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h47H,6-46H2,1-5H3,(H,51,52);43H,6-42H2,1-5H3,(H,47,48);41H,6-40H2,1-5H3,(H,45,46);3-23H2,1-2H3;3-21H2,1-2H3;3-19H2,1-2H3;1H4.
What are the key properties of [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane?
[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane has a molecular weight of 3259.42 g/mol, XLogP of 71.75, 182 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane is sourced from PubChem (CID 162081167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).