(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate

C54H107O8P — CID 133023345

IUPAC(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C54H107O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(56)62-52(51-61-63(57,58)59)50-60-53(55)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51H2,1-2H3,(H2,57,58,59)
InChIKeyMVBAJLOUELWYEW-UHFFFAOYSA-N
MW915.42 g/mol
LogP17.93
Rot. Bonds53

About (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate

(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate (PubChem CID 133023345) has the molecular formula C54H107O8P and a molecular weight of 915.42 g/mol. Its IUPAC name is (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate.

Molecular Properties

Compound Name(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
PubChem CID133023345
Molecular FormulaC54H107O8P
Molecular Weight915.42 g/mol
Exact Mass914.77
IUPAC Name(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C54H107O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(56)62-52(51-61-63(57,58)59)50-60-53(55)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51H2,1-2H3,(H2,57,58,59)
InChIKeyMVBAJLOUELWYEW-UHFFFAOYSA-N
XLogP17.93
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.42
LogP ≤ 517.93
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-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate?
The IUPAC name of (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate (CID 133023345) is (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate.
What is the SMILES notation for (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate?
The canonical SMILES for (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate?
The InChIKey is MVBAJLOUELWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(56)62-52(51-61-63(57,58)59)50-60-53(55)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51H2,1-2H3,(H2,57,58,59).
What are the key properties of (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate?
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate has a molecular weight of 915.42 g/mol, XLogP of 17.93, 53 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate is sourced from PubChem (CID 133023345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).