[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate

C30H59O8P — CID 134762849

IUPAC[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyQZDDNXFKNJNOPW-MUUNZHRXSA-N
MW578.77 g/mol
LogP8.56
Rot. Bonds29

About [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate

[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate (PubChem CID 134762849) has the molecular formula C30H59O8P and a molecular weight of 578.77 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
PubChem CID134762849
Molecular FormulaC30H59O8P
Molecular Weight578.77 g/mol
Exact Mass578.39
IUPAC Name[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyQZDDNXFKNJNOPW-MUUNZHRXSA-N
XLogP8.56
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 58.56
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-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)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate (CID 134762849) is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate?
The InChIKey is QZDDNXFKNJNOPW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H59O8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-18-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate?
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate has a molecular weight of 578.77 g/mol, XLogP of 8.56, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 134762849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).