[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate

C23H45O8P — CID 163410232

IUPAC[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C23H45O8P/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1
InChIKeyRBJIUYJIKFBKAS-OAQYLSRUSA-N
MW480.58 g/mol
LogP5.83
Rot. Bonds22

About [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate (PubChem CID 163410232) has the molecular formula C23H45O8P and a molecular weight of 480.58 g/mol. Its IUPAC name is [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate.

Molecular Properties

Compound Name[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
PubChem CID163410232
Molecular FormulaC23H45O8P
Molecular Weight480.58 g/mol
Exact Mass480.29
IUPAC Name[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
SMILESCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC
InChIInChI=1S/C23H45O8P/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1
InChIKeyRBJIUYJIKFBKAS-OAQYLSRUSA-N
XLogP5.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.83
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-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
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate?
The IUPAC name of [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate (CID 163410232) is [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate.
What is the SMILES notation for [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate?
The canonical SMILES for [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate is CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC.
What is the InChIKey of [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate?
The InChIKey is RBJIUYJIKFBKAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H45O8P/c1-3-5-7-9-11-12-14-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-13-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1.
What are the key properties of [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate?
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate has a molecular weight of 480.58 g/mol, XLogP of 5.83, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate is sourced from PubChem (CID 163410232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).