[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate

C51H98O6 — CID 131811828

IUPAC[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-31-18-15-12-9-6-3)46-55-49(52)43-40-37-34-32-29-27-22-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m0/s1
InChIKeyRWYHANWZVXTXRS-DYVQZXGMSA-N
MW807.34 g/mol
LogP16.43
Rot. Bonds47

About [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate

[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate (PubChem CID 131811828) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
PubChem CID131811828
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-31-18-15-12-9-6-3)46-55-49(52)43-40-37-34-32-29-27-22-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m0/s1
InChIKeyRWYHANWZVXTXRS-DYVQZXGMSA-N
XLogP16.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.43
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)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate (CID 131811828) is [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate?
The InChIKey is RWYHANWZVXTXRS-DYVQZXGMSA-N. The full InChI is InChI=1S/C51H98O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-30-33-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-31-18-15-12-9-6-3)46-55-49(52)43-40-37-34-32-29-27-22-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m0/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate?
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate has a molecular weight of 807.34 g/mol, XLogP of 16.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).