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

C28H55O8P — CID 138128711

IUPAC(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O
InChIInChI=1S/C28H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)
InChIKeyBOJBGESXXPSEJB-UHFFFAOYSA-N
MW550.71 g/mol
LogP7.78
Rot. Bonds27

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

(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate (PubChem CID 138128711) has the molecular formula C28H55O8P and a molecular weight of 550.71 g/mol. Its IUPAC name is (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
PubChem CID138128711
Molecular FormulaC28H55O8P
Molecular Weight550.71 g/mol
Exact Mass550.36
IUPAC Name(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O
InChIInChI=1S/C28H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)
InChIKeyBOJBGESXXPSEJB-UHFFFAOYSA-N
XLogP7.78
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 57.78
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-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The IUPAC name of (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate (CID 138128711) is (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The canonical SMILES for (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
The InChIKey is BOJBGESXXPSEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33).
What are the key properties of (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate?
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate has a molecular weight of 550.71 g/mol, XLogP of 7.78, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate is sourced from PubChem (CID 138128711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).