[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

C60H116O6 — CID 131771605

IUPAC[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C60H116O6/c1-5-8-10-12-14-16-18-19-20-26-29-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-17-15-13-11-9-6-2)66-60(63)53-49-45-41-37-33-30-27-24-22-21-23-25-28-31-34-38-42-46-50-56(4)7-3/h56-57H,5-55H2,1-4H3/t56?,57-/m1/s1
InChIKeyFOMIAFABKNAATN-PRGMGZSTSA-N
MW933.58 g/mol
LogP19.80
Rot. Bonds55

About [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131771605) has the molecular formula C60H116O6 and a molecular weight of 933.58 g/mol. Its IUPAC name is [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131771605
Molecular FormulaC60H116O6
Molecular Weight933.58 g/mol
Exact Mass932.88
IUPAC Name[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C60H116O6/c1-5-8-10-12-14-16-18-19-20-26-29-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-17-15-13-11-9-6-2)66-60(63)53-49-45-41-37-33-30-27-24-22-21-23-25-28-31-34-38-42-46-50-56(4)7-3/h56-57H,5-55H2,1-4H3/t56?,57-/m1/s1
InChIKeyFOMIAFABKNAATN-PRGMGZSTSA-N
XLogP19.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.58
LogP ≤ 519.80
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)-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
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 131771605) is [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is FOMIAFABKNAATN-PRGMGZSTSA-N. The full InChI is InChI=1S/C60H116O6/c1-5-8-10-12-14-16-18-19-20-26-29-32-36-40-44-48-52-59(62)65-55-57(54-64-58(61)51-47-43-39-35-17-15-13-11-9-6-2)66-60(63)53-49-45-41-37-33-30-27-24-22-21-23-25-28-31-34-38-42-46-50-56(4)7-3/h56-57H,5-55H2,1-4H3/t56?,57-/m1/s1.
What are the key properties of [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate?
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 933.58 g/mol, XLogP of 19.80, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131771605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).