[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate

C49H94O6 — CID 131775632

IUPAC[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-27-20-18-16-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
InChIKeyYOYVMTGEDFGFCX-YACUFSJGSA-N
MW779.28 g/mol
LogP15.65
Rot. Bonds45

About [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate

[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate (PubChem CID 131775632) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate
PubChem CID131775632
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-27-20-18-16-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1
InChIKeyYOYVMTGEDFGFCX-YACUFSJGSA-N
XLogP15.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 515.65
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)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate (CID 131775632) is [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate?
The InChIKey is YOYVMTGEDFGFCX-YACUFSJGSA-N. The full InChI is InChI=1S/C49H94O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-29-31-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-12-9-6-3)55-49(52)43-40-37-34-32-30-27-20-18-16-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate?
[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate has a molecular weight of 779.28 g/mol, XLogP of 15.65, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate is sourced from PubChem (CID 131775632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).