[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane

C26H57O8P — CID 167530366

IUPAC[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
SMILESC.C.C.CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC
InChIInChI=1S/C23H45O8P.3CH4/c1-4-7-9-11-12-14-15-17-22(24)28-19-21(20-30-32(26,27)29-6-3)31-23(25)18-16-13-10-8-5-2;;;/h21H,4-20H2,1-3H3,(H,26,27);3*1H4/t21-;;;/m1.../s1
InChIKeyZBPNWGZPKUZULZ-RFCADEKQSA-N
MW528.71 g/mol
LogP8.00
Rot. Bonds22

About [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane

[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane (PubChem CID 167530366) has the molecular formula C26H57O8P and a molecular weight of 528.71 g/mol. Its IUPAC name is [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane.

Molecular Properties

Compound Name[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
PubChem CID167530366
Molecular FormulaC26H57O8P
Molecular Weight528.71 g/mol
Exact Mass528.38
IUPAC Name[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
SMILESC.C.C.CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC
InChIInChI=1S/C23H45O8P.3CH4/c1-4-7-9-11-12-14-15-17-22(24)28-19-21(20-30-32(26,27)29-6-3)31-23(25)18-16-13-10-8-5-2;;;/h21H,4-20H2,1-3H3,(H,26,27);3*1H4/t21-;;;/m1.../s1
InChIKeyZBPNWGZPKUZULZ-RFCADEKQSA-N
XLogP8.00
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane?
The IUPAC name of [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane (CID 167530366) is [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane.
What is the SMILES notation for [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane?
The canonical SMILES for [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane is C.C.C.CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane?
The InChIKey is ZBPNWGZPKUZULZ-RFCADEKQSA-N. The full InChI is InChI=1S/C23H45O8P.3CH4/c1-4-7-9-11-12-14-15-17-22(24)28-19-21(20-30-32(26,27)29-6-3)31-23(25)18-16-13-10-8-5-2;;;/h21H,4-20H2,1-3H3,(H,26,27);3*1H4/t21-;;;/m1.../s1.
What are the key properties of [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane?
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane has a molecular weight of 528.71 g/mol, XLogP of 8.00, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane is sourced from PubChem (CID 167530366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).