2,3-di(octanoyloxy)propyl octanoate

C54H100O12 — CID 87154067

IUPAC2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/2C27H50O6/c2*1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h2*24H,4-23H2,1-3H3
InChIKeyOJGYHSAWOHEZDV-UHFFFAOYSA-N
MW941.38 g/mol
LogP14.13
Rot. Bonds46

About 2,3-di(octanoyloxy)propyl octanoate

2,3-di(octanoyloxy)propyl octanoate (PubChem CID 87154067) has the molecular formula C54H100O12 and a molecular weight of 941.38 g/mol. Its IUPAC name is 2,3-di(octanoyloxy)propyl octanoate.

Molecular Properties

Compound Name2,3-di(octanoyloxy)propyl octanoate
PubChem CID87154067
Molecular FormulaC54H100O12
Molecular Weight941.38 g/mol
Exact Mass940.72
IUPAC Name2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/2C27H50O6/c2*1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h2*24H,4-23H2,1-3H3
InChIKeyOJGYHSAWOHEZDV-UHFFFAOYSA-N
XLogP14.13
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.38
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 octanoate?
The IUPAC name of 2,3-di(octanoyloxy)propyl octanoate (CID 87154067) is 2,3-di(octanoyloxy)propyl octanoate.
What is the SMILES notation for 2,3-di(octanoyloxy)propyl octanoate?
The canonical SMILES for 2,3-di(octanoyloxy)propyl octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of 2,3-di(octanoyloxy)propyl octanoate?
The InChIKey is OJGYHSAWOHEZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H50O6/c2*1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h2*24H,4-23H2,1-3H3.
What are the key properties of 2,3-di(octanoyloxy)propyl octanoate?
2,3-di(octanoyloxy)propyl octanoate has a molecular weight of 941.38 g/mol, XLogP of 14.13, 46 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octanoyloxy)propyl octanoate is sourced from PubChem (CID 87154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).