[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate

C30H55O8P — CID 102589297

IUPAC[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
SMILESC#CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h2,28H,3,5-27H2,1H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyCLYFDCZCHYRKKB-MUUNZHRXSA-N
MW574.74 g/mol
LogP7.79
Rot. Bonds28

About [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate

[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate (PubChem CID 102589297) has the molecular formula C30H55O8P and a molecular weight of 574.74 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
PubChem CID102589297
Molecular FormulaC30H55O8P
Molecular Weight574.74 g/mol
Exact Mass574.36
IUPAC Name[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
SMILESC#CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h2,28H,3,5-27H2,1H3,(H2,33,34,35)/t28-/m1/s1
InChIKeyCLYFDCZCHYRKKB-MUUNZHRXSA-N
XLogP7.79
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 57.79
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'}, {'alert_name': 'triple_bond', '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-undec-10-ynoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate (CID 102589297) is [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate is C#CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate?
The InChIKey is CLYFDCZCHYRKKB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H55O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(31)36-26-28(27-37-39(33,34)35)38-30(32)25-23-21-18-12-10-8-6-4-2/h2,28H,3,5-27H2,1H3,(H2,33,34,35)/t28-/m1/s1.
What are the key properties of [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate?
[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate has a molecular weight of 574.74 g/mol, XLogP of 7.79, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate is sourced from PubChem (CID 102589297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).