(4-docosanoyloxyoxolan-3-yl) docosanoate

C48H92O5 — CID 22892352

IUPAC(4-docosanoyloxyoxolan-3-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC1COCC1OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)52-45-43-51-44-46(45)53-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-44H2,1-2H3
InChIKeyYQXLETCDJOPQMP-UHFFFAOYSA-N
MW749.26 g/mol
LogP15.48
Rot. Bonds42

About (4-docosanoyloxyoxolan-3-yl) docosanoate

(4-docosanoyloxyoxolan-3-yl) docosanoate (PubChem CID 22892352) has the molecular formula C48H92O5 and a molecular weight of 749.26 g/mol. Its IUPAC name is (4-docosanoyloxyoxolan-3-yl) docosanoate.

Molecular Properties

Compound Name(4-docosanoyloxyoxolan-3-yl) docosanoate
PubChem CID22892352
Molecular FormulaC48H92O5
Molecular Weight749.26 g/mol
Exact Mass748.69
IUPAC Name(4-docosanoyloxyoxolan-3-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC1COCC1OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)52-45-43-51-44-46(45)53-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-44H2,1-2H3
InChIKeyYQXLETCDJOPQMP-UHFFFAOYSA-N
XLogP15.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.26
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
oxetan-3-yl pentanoate
CID 54206985
cyclopropyl decanoate
CID 154321154
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclobutyl pentadecanoate
CID 46229794
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701

Frequently Asked Questions

What is the IUPAC name of (4-docosanoyloxyoxolan-3-yl) docosanoate?
The IUPAC name of (4-docosanoyloxyoxolan-3-yl) docosanoate (CID 22892352) is (4-docosanoyloxyoxolan-3-yl) docosanoate.
What is the SMILES notation for (4-docosanoyloxyoxolan-3-yl) docosanoate?
The canonical SMILES for (4-docosanoyloxyoxolan-3-yl) docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC1COCC1OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (4-docosanoyloxyoxolan-3-yl) docosanoate?
The InChIKey is YQXLETCDJOPQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)52-45-43-51-44-46(45)53-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-44H2,1-2H3.
What are the key properties of (4-docosanoyloxyoxolan-3-yl) docosanoate?
(4-docosanoyloxyoxolan-3-yl) docosanoate has a molecular weight of 749.26 g/mol, XLogP of 15.48, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-docosanoyloxyoxolan-3-yl) docosanoate is sourced from PubChem (CID 22892352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).