[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

C58H112O6 — CID 131807293

IUPAC[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C58H112O6/c1-6-9-10-11-12-13-28-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-29-25-24-27-32-37-42-47-54(5)8-3)64-58(61)50-45-40-35-30-23-21-19-17-15-14-16-18-20-22-26-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m0/s1
InChIKeyAOOLNBTVNUXXIV-RGRCMETKSA-N
MW905.53 g/mol
LogP18.87
Rot. Bonds52

About [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131807293) has the molecular formula C58H112O6 and a molecular weight of 905.53 g/mol. Its IUPAC name is [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131807293
Molecular FormulaC58H112O6
Molecular Weight905.53 g/mol
Exact Mass904.85
IUPAC Name[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C58H112O6/c1-6-9-10-11-12-13-28-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-29-25-24-27-32-37-42-47-54(5)8-3)64-58(61)50-45-40-35-30-23-21-19-17-15-14-16-18-20-22-26-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m0/s1
InChIKeyAOOLNBTVNUXXIV-RGRCMETKSA-N
XLogP18.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.53
LogP ≤ 518.87
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

[(2S)-2-icosanoyloxy-3-octanoyloxypropyl] 22-methyltetracosanoate
CID 131778253
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131779228
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771605
[(2R)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] icosanoate
CID 131805461
[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropyl] 18-methylicosanoate
CID 131813658
[(2R)-3-(10-methyldodecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131805248
[(2S)-1-decanoyloxy-3-(10-methyldodecanoyloxy)propan-2-yl] octadecanoate
CID 131779346
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
CID 131814559
[(2S)-3-(10-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] henicosanoate
CID 131774497
[(2S)-1-(12-methyltetradecanoyloxy)-3-nonadecanoyloxypropan-2-yl] 22-methyltetracosanoate
CID 131771416
[(2S)-2-(10-methyldodecanoyloxy)-3-pentadecanoyloxypropyl] heptadecanoate
CID 131809530
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] henicosanoate
CID 131778897

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 131807293) is [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is AOOLNBTVNUXXIV-RGRCMETKSA-N. The full InChI is InChI=1S/C58H112O6/c1-6-9-10-11-12-13-28-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-29-25-24-27-32-37-42-47-54(5)8-3)64-58(61)50-45-40-35-30-23-21-19-17-15-14-16-18-20-22-26-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m0/s1.
What are the key properties of [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
[(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 905.53 g/mol, XLogP of 18.87, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-methylhexadecanoyloxy)-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131807293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).