(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate

C48H95O8P — CID 138224232

IUPAC(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C48H95O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)53)44-54-47(49)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H2,51,52,53)
InChIKeyNYVZBDAURWQYDG-UHFFFAOYSA-N
MW831.25 g/mol
LogP15.58
Rot. Bonds47

About (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate

(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate (PubChem CID 138224232) has the molecular formula C48H95O8P and a molecular weight of 831.25 g/mol. Its IUPAC name is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate.

Molecular Properties

Compound Name(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
PubChem CID138224232
Molecular FormulaC48H95O8P
Molecular Weight831.25 g/mol
Exact Mass830.68
IUPAC Name(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C48H95O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)53)44-54-47(49)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H2,51,52,53)
InChIKeyNYVZBDAURWQYDG-UHFFFAOYSA-N
XLogP15.58
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.25
LogP ≤ 515.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345

Frequently Asked Questions

What is the IUPAC name of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate?
The IUPAC name of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate (CID 138224232) is (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate.
What is the SMILES notation for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate?
The canonical SMILES for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate?
The InChIKey is NYVZBDAURWQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-48(50)56-46(45-55-57(51,52)53)44-54-47(49)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h46H,3-45H2,1-2H3,(H2,51,52,53).
What are the key properties of (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate?
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate has a molecular weight of 831.25 g/mol, XLogP of 15.58, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate is sourced from PubChem (CID 138224232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).