[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate

C44H84O6 — CID 131771005

IUPAC[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-12-9-6-3)50-44(47)38-35-32-29-26-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1
InChIKeyMVJXOPGAJIZPFS-VQJSHJPSSA-N
MW709.15 g/mol
LogP13.70
Rot. Bonds40

About [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate

[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate (PubChem CID 131771005) has the molecular formula C44H84O6 and a molecular weight of 709.15 g/mol. Its IUPAC name is [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
PubChem CID131771005
Molecular FormulaC44H84O6
Molecular Weight709.15 g/mol
Exact Mass708.63
IUPAC Name[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H84O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-12-9-6-3)50-44(47)38-35-32-29-26-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1
InChIKeyMVJXOPGAJIZPFS-VQJSHJPSSA-N
XLogP13.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.15
LogP ≤ 513.70
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 [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate?
The IUPAC name of [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate (CID 131771005) is [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate?
The InChIKey is MVJXOPGAJIZPFS-VQJSHJPSSA-N. The full InChI is InChI=1S/C44H84O6/c1-4-7-10-13-15-17-19-20-21-22-23-24-25-27-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-12-9-6-3)50-44(47)38-35-32-29-26-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m1/s1.
What are the key properties of [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate?
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate has a molecular weight of 709.15 g/mol, XLogP of 13.70, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131771005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).