[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate

C61H118O6 — CID 131814559

IUPAC[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C61H118O6/c1-6-9-10-11-12-13-14-21-26-33-38-43-48-53-61(64)67-58(55-66-60(63)52-47-42-37-32-28-27-30-35-40-45-50-57(5)8-3)54-65-59(62)51-46-41-36-31-25-23-20-18-16-15-17-19-22-24-29-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3/t56?,57?,58-/m1/s1
InChIKeyAONQLBRJTGKAGY-BJGYFOKHSA-N
MW947.61 g/mol
LogP20.04
Rot. Bonds55

About [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate

[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate (PubChem CID 131814559) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
PubChem CID131814559
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C61H118O6/c1-6-9-10-11-12-13-14-21-26-33-38-43-48-53-61(64)67-58(55-66-60(63)52-47-42-37-32-28-27-30-35-40-45-50-57(5)8-3)54-65-59(62)51-46-41-36-31-25-23-20-18-16-15-17-19-22-24-29-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3/t56?,57?,58-/m1/s1
InChIKeyAONQLBRJTGKAGY-BJGYFOKHSA-N
XLogP20.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 520.04
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

[(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
[(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)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate (CID 131814559) is [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate?
The InChIKey is AONQLBRJTGKAGY-BJGYFOKHSA-N. The full InChI is InChI=1S/C61H118O6/c1-6-9-10-11-12-13-14-21-26-33-38-43-48-53-61(64)67-58(55-66-60(63)52-47-42-37-32-28-27-30-35-40-45-50-57(5)8-3)54-65-59(62)51-46-41-36-31-25-23-20-18-16-15-17-19-22-24-29-34-39-44-49-56(4)7-2/h56-58H,6-55H2,1-5H3/t56?,57?,58-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate?
[(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate has a molecular weight of 947.61 g/mol, XLogP of 20.04, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-(14-methylhexadecanoyloxy)propyl] 22-methyltetracosanoate is sourced from PubChem (CID 131814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).