(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate

C22H43O8P — CID 16747450

IUPAC(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C22H43O8P/c1-3-5-7-9-11-13-15-17-22(24)30-20(19-29-31(25,26)27)18-28-21(23)16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H2,25,26,27)
InChIKeyVELFGIGJKOKBJN-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.44
Rot. Bonds21

About (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate

(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate (PubChem CID 16747450) has the molecular formula C22H43O8P and a molecular weight of 466.55 g/mol. Its IUPAC name is (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate.

Molecular Properties

Compound Name(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate
PubChem CID16747450
Molecular FormulaC22H43O8P
Molecular Weight466.55 g/mol
Exact Mass466.27
IUPAC Name(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C22H43O8P/c1-3-5-7-9-11-13-15-17-22(24)30-20(19-29-31(25,26)27)18-28-21(23)16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H2,25,26,27)
InChIKeyVELFGIGJKOKBJN-UHFFFAOYSA-N
XLogP5.44
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.44
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-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate?
The IUPAC name of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate (CID 16747450) is (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate.
What is the SMILES notation for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate?
The canonical SMILES for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate is CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate?
The InChIKey is VELFGIGJKOKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O8P/c1-3-5-7-9-11-13-15-17-22(24)30-20(19-29-31(25,26)27)18-28-21(23)16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H2,25,26,27).
What are the key properties of (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate?
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate has a molecular weight of 466.55 g/mol, XLogP of 5.44, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate is sourced from PubChem (CID 16747450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).