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

C50H96O6 — CID 131775521

IUPAC[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C50H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-29-31-33-35-38-40-43-49(52)55-46-47(56-50(53)44-41-36-12-9-6-3)45-54-48(51)42-39-37-34-32-30-28-22-20-18-16-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1
InChIKeyZPGRFCGWJSMDTP-QZNUWAOFSA-N
MW793.31 g/mol
LogP16.04
Rot. Bonds46

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

[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate (PubChem CID 131775521) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
PubChem CID131775521
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Name[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C50H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-29-31-33-35-38-40-43-49(52)55-46-47(56-50(53)44-41-36-12-9-6-3)45-54-48(51)42-39-37-34-32-30-28-22-20-18-16-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1
InChIKeyZPGRFCGWJSMDTP-QZNUWAOFSA-N
XLogP16.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 516.04
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
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate?
The IUPAC name of [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate (CID 131775521) is [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate?
The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate?
The InChIKey is ZPGRFCGWJSMDTP-QZNUWAOFSA-N. The full InChI is InChI=1S/C50H96O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-29-31-33-35-38-40-43-49(52)55-46-47(56-50(53)44-41-36-12-9-6-3)45-54-48(51)42-39-37-34-32-30-28-22-20-18-16-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1.
What are the key properties of [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate?
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate has a molecular weight of 793.31 g/mol, XLogP of 16.04, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate is sourced from PubChem (CID 131775521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).