[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate

C49H94O6 — CID 131777975

IUPAC[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-16-18-20-22-23-24-25-27-29-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-26-21-19-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
InChIKeyBYGWOUMJNYITTD-DXQCBLCSSA-N
MW779.28 g/mol
LogP15.65
Rot. Bonds45

About [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate

[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate (PubChem CID 131777975) has the molecular formula C49H94O6 and a molecular weight of 779.28 g/mol. Its IUPAC name is [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
PubChem CID131777975
Molecular FormulaC49H94O6
Molecular Weight779.28 g/mol
Exact Mass778.71
IUPAC Name[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H94O6/c1-4-7-10-13-16-18-20-22-23-24-25-27-29-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-26-21-19-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1
InChIKeyBYGWOUMJNYITTD-DXQCBLCSSA-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 [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
The IUPAC name of [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate (CID 131777975) is [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate.
What is the SMILES notation for [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
The canonical SMILES for [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
The InChIKey is BYGWOUMJNYITTD-DXQCBLCSSA-N. The full InChI is InChI=1S/C49H94O6/c1-4-7-10-13-16-18-20-22-23-24-25-27-29-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-26-21-19-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m0/s1.
What are the key properties of [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate?
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate 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 [(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 131777975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).