[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate

C36H71O8P — CID 138204495

IUPAC[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C36H71O8P/c1-4-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)42-6-3)32-41-35(37)30-28-26-24-22-14-12-10-8-5-2/h34H,4-33H2,1-3H3,(H,39,40)
InChIKeyLPLKYLXUOVLZOZ-UHFFFAOYSA-N
MW662.93 g/mol
LogP11.17
Rot. Bonds35

About [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate

[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate (PubChem CID 138204495) has the molecular formula C36H71O8P and a molecular weight of 662.93 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
PubChem CID138204495
Molecular FormulaC36H71O8P
Molecular Weight662.93 g/mol
Exact Mass662.49
IUPAC Name[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C36H71O8P/c1-4-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)42-6-3)32-41-35(37)30-28-26-24-22-14-12-10-8-5-2/h34H,4-33H2,1-3H3,(H,39,40)
InChIKeyLPLKYLXUOVLZOZ-UHFFFAOYSA-N
XLogP11.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 511.17
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-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
CID 167530366

Frequently Asked Questions

What is the IUPAC name of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate?
The IUPAC name of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate (CID 138204495) is [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate.
What is the SMILES notation for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate?
The canonical SMILES for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate?
The InChIKey is LPLKYLXUOVLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71O8P/c1-4-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)42-6-3)32-41-35(37)30-28-26-24-22-14-12-10-8-5-2/h34H,4-33H2,1-3H3,(H,39,40).
What are the key properties of [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate?
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate has a molecular weight of 662.93 g/mol, XLogP of 11.17, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 138204495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).