(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate

C36H71O8P — CID 75962365

IUPAC(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)
InChIKeyZNXGHPXZYWJVCG-UHFFFAOYSA-N
MW662.93 g/mol
LogP10.90
Rot. Bonds35

About (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate

(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate (PubChem CID 75962365) has the molecular formula C36H71O8P and a molecular weight of 662.93 g/mol. Its IUPAC name is (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
PubChem CID75962365
Molecular FormulaC36H71O8P
Molecular Weight662.93 g/mol
Exact Mass662.49
IUPAC Name(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)
InChIKeyZNXGHPXZYWJVCG-UHFFFAOYSA-N
XLogP10.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.93
LogP ≤ 510.90
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-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
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The IUPAC name of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate (CID 75962365) is (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The canonical SMILES for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The InChIKey is ZNXGHPXZYWJVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41).
What are the key properties of (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate has a molecular weight of 662.93 g/mol, XLogP of 10.90, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate is sourced from PubChem (CID 75962365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).