[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate

C26H51O8P — CID 134783924

IUPAC[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C26H51O8P/c1-3-5-7-9-11-13-15-16-18-20-25(27)32-22-24(23-33-35(29,30)31)34-26(28)21-19-17-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m1/s1
InChIKeyZFPXEMDIWKGBOG-XMMPIXPASA-N
MW522.66 g/mol
LogP7.00
Rot. Bonds25

About [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate

[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate (PubChem CID 134783924) has the molecular formula C26H51O8P and a molecular weight of 522.66 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
PubChem CID134783924
Molecular FormulaC26H51O8P
Molecular Weight522.66 g/mol
Exact Mass522.33
IUPAC Name[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC
InChIInChI=1S/C26H51O8P/c1-3-5-7-9-11-13-15-16-18-20-25(27)32-22-24(23-33-35(29,30)31)34-26(28)21-19-17-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m1/s1
InChIKeyZFPXEMDIWKGBOG-XMMPIXPASA-N
XLogP7.00
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 57.00
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 [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate (CID 134783924) is [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate?
The InChIKey is ZFPXEMDIWKGBOG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H51O8P/c1-3-5-7-9-11-13-15-16-18-20-25(27)32-22-24(23-33-35(29,30)31)34-26(28)21-19-17-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H2,29,30,31)/t24-/m1/s1.
What are the key properties of [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate?
[(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate has a molecular weight of 522.66 g/mol, XLogP of 7.00, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phosphonooxy-2-undecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 134783924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).