(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate

C29H57O8P — CID 138297844

IUPAC(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C29H57O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34)
InChIKeyXMMDOUSPEAVKJR-UHFFFAOYSA-N
MW564.74 g/mol
LogP8.17
Rot. Bonds28

About (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate

(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate (PubChem CID 138297844) has the molecular formula C29H57O8P and a molecular weight of 564.74 g/mol. Its IUPAC name is (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate.

Molecular Properties

Compound Name(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
PubChem CID138297844
Molecular FormulaC29H57O8P
Molecular Weight564.74 g/mol
Exact Mass564.38
IUPAC Name(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O
InChIInChI=1S/C29H57O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34)
InChIKeyXMMDOUSPEAVKJR-UHFFFAOYSA-N
XLogP8.17
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 58.17
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

(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
CID 138308980
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(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-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592

Frequently Asked Questions

What is the IUPAC name of (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate?
The IUPAC name of (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate (CID 138297844) is (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate.
What is the SMILES notation for (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate?
The canonical SMILES for (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)O.
What is the InChIKey of (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate?
The InChIKey is XMMDOUSPEAVKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34).
What are the key properties of (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate?
(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate has a molecular weight of 564.74 g/mol, XLogP of 8.17, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate is sourced from PubChem (CID 138297844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).