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

C48H92O6 — CID 131772639

IUPAC[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C48H92O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-38-41-47(50)53-44-45(54-48(51)42-39-34-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-20-18-16-14-11-8-5-2/h45H,4-44H2,1-3H3/t45-/m1/s1
InChIKeyPLHPIRKLURKNKX-WBVITSLISA-N
MW765.26 g/mol
LogP15.26
Rot. Bonds44

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

[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate (PubChem CID 131772639) has the molecular formula C48H92O6 and a molecular weight of 765.26 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate.

Molecular Properties

Compound Name[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
PubChem CID131772639
Molecular FormulaC48H92O6
Molecular Weight765.26 g/mol
Exact Mass764.69
IUPAC Name[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C48H92O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-38-41-47(50)53-44-45(54-48(51)42-39-34-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-20-18-16-14-11-8-5-2/h45H,4-44H2,1-3H3/t45-/m1/s1
InChIKeyPLHPIRKLURKNKX-WBVITSLISA-N
XLogP15.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 515.26
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-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate?
The IUPAC name of [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate (CID 131772639) is [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate.
What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate?
The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate?
The InChIKey is PLHPIRKLURKNKX-WBVITSLISA-N. The full InChI is InChI=1S/C48H92O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-27-29-31-33-36-38-41-47(50)53-44-45(54-48(51)42-39-34-12-9-6-3)43-52-46(49)40-37-35-32-30-28-26-20-18-16-14-11-8-5-2/h45H,4-44H2,1-3H3/t45-/m1/s1.
What are the key properties of [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate?
[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate has a molecular weight of 765.26 g/mol, XLogP of 15.26, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] henicosanoate is sourced from PubChem (CID 131772639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).