[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate

C50H96O6 — CID 131803388

IUPAC[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m0/s1
InChIKeyDVSBIXGBJRWEQB-MFERNQICSA-N
MW793.31 g/mol
LogP16.04
Rot. Bonds46

About [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate

[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate (PubChem CID 131803388) has the molecular formula C50H96O6 and a molecular weight of 793.31 g/mol. Its IUPAC name is [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
PubChem CID131803388
Molecular FormulaC50H96O6
Molecular Weight793.31 g/mol
Exact Mass792.72
IUPAC Name[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C50H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m0/s1
InChIKeyDVSBIXGBJRWEQB-MFERNQICSA-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
[(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)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate (CID 131803388) is [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The InChIKey is DVSBIXGBJRWEQB-MFERNQICSA-N. The full InChI is InChI=1S/C50H96O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m0/s1.
What are the key properties of [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
[(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] 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 [(2S)-3-dodecanoyloxy-2-tridecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131803388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).