2,3-di(octanoyloxy)propyl icosanoate

C39H74O6 — CID 86201000

IUPAC2,3-di(octanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C39H74O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-12-9-6-3)34-43-37(40)31-28-25-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyAQKCZHHJIILMIF-UHFFFAOYSA-N
MW639.02 g/mol
LogP11.75
Rot. Bonds35

About 2,3-di(octanoyloxy)propyl icosanoate

2,3-di(octanoyloxy)propyl icosanoate (PubChem CID 86201000) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is 2,3-di(octanoyloxy)propyl icosanoate.

Molecular Properties

Compound Name2,3-di(octanoyloxy)propyl icosanoate
PubChem CID86201000
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name2,3-di(octanoyloxy)propyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C39H74O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-12-9-6-3)34-43-37(40)31-28-25-11-8-5-2/h36H,4-35H2,1-3H3
InChIKeyAQKCZHHJIILMIF-UHFFFAOYSA-N
XLogP11.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 511.75
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(octanoyloxy)propyl icosanoate?
The IUPAC name of 2,3-di(octanoyloxy)propyl icosanoate (CID 86201000) is 2,3-di(octanoyloxy)propyl icosanoate.
What is the SMILES notation for 2,3-di(octanoyloxy)propyl icosanoate?
The canonical SMILES for 2,3-di(octanoyloxy)propyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of 2,3-di(octanoyloxy)propyl icosanoate?
The InChIKey is AQKCZHHJIILMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-29-32-38(41)44-35-36(45-39(42)33-30-26-12-9-6-3)34-43-37(40)31-28-25-11-8-5-2/h36H,4-35H2,1-3H3.
What are the key properties of 2,3-di(octanoyloxy)propyl icosanoate?
2,3-di(octanoyloxy)propyl icosanoate has a molecular weight of 639.02 g/mol, XLogP of 11.75, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octanoyloxy)propyl icosanoate is sourced from PubChem (CID 86201000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).