2,3-di(dodecanoyloxy)propyl icosanoate

C47H90O6 — CID 138287956

IUPAC2,3-di(dodecanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C47H90O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h44H,4-43H2,1-3H3
InChIKeyWHPQIRWYYJWYIM-UHFFFAOYSA-N
MW751.23 g/mol
LogP14.87
Rot. Bonds43

About 2,3-di(dodecanoyloxy)propyl icosanoate

2,3-di(dodecanoyloxy)propyl icosanoate (PubChem CID 138287956) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is 2,3-di(dodecanoyloxy)propyl icosanoate.

Molecular Properties

Compound Name2,3-di(dodecanoyloxy)propyl icosanoate
PubChem CID138287956
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name2,3-di(dodecanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C47H90O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h44H,4-43H2,1-3H3
InChIKeyWHPQIRWYYJWYIM-UHFFFAOYSA-N
XLogP14.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-di(dodecanoyloxy)propyl icosanoate?
The IUPAC name of 2,3-di(dodecanoyloxy)propyl icosanoate (CID 138287956) is 2,3-di(dodecanoyloxy)propyl icosanoate.
What is the SMILES notation for 2,3-di(dodecanoyloxy)propyl icosanoate?
The canonical SMILES for 2,3-di(dodecanoyloxy)propyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2,3-di(dodecanoyloxy)propyl icosanoate?
The InChIKey is WHPQIRWYYJWYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h44H,4-43H2,1-3H3.
What are the key properties of 2,3-di(dodecanoyloxy)propyl icosanoate?
2,3-di(dodecanoyloxy)propyl icosanoate has a molecular weight of 751.23 g/mol, XLogP of 14.87, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(dodecanoyloxy)propyl icosanoate is sourced from PubChem (CID 138287956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).