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

C33H65O8P — CID 134779489

IUPAC[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C33H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1
InChIKeyXQRFPOWWJOQANL-WJOKGBTCSA-N
MW620.85 g/mol
LogP9.73
Rot. Bonds32

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

[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate (PubChem CID 134779489) has the molecular formula C33H65O8P and a molecular weight of 620.85 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
PubChem CID134779489
Molecular FormulaC33H65O8P
Molecular Weight620.85 g/mol
Exact Mass620.44
IUPAC Name[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C33H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1
InChIKeyXQRFPOWWJOQANL-WJOKGBTCSA-N
XLogP9.73
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 59.73
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
(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] nonadecanoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate (CID 134779489) is [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate?
The InChIKey is XQRFPOWWJOQANL-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate?
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate has a molecular weight of 620.85 g/mol, XLogP of 9.73, 32 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] nonadecanoate is sourced from PubChem (CID 134779489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).