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

C53H102O6 — CID 131779228

IUPAC[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C53H102O6/c1-6-9-10-31-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-22-21-24-28-33-37-42-49(5)8-3)59-53(56)45-40-35-30-26-20-18-16-14-12-11-13-15-17-19-23-27-32-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1
InChIKeyJRBVNGXQVPVQBC-ZABJOTOOSA-N
MW835.39 g/mol
LogP16.92
Rot. Bonds47

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

[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131779228) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

Compound Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
PubChem CID131779228
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate
SMILESCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C53H102O6/c1-6-9-10-31-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-22-21-24-28-33-37-42-49(5)8-3)59-53(56)45-40-35-30-26-20-18-16-14-12-11-13-15-17-19-23-27-32-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1
InChIKeyJRBVNGXQVPVQBC-ZABJOTOOSA-N
XLogP16.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 516.92
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
[(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
[(2S)-2-dodecanoyloxy-3-(12-methyltetradecanoyloxy)propyl] 14-methylhexadecanoate
CID 131813558

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The IUPAC name of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 131779228) is [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate.
What is the SMILES notation for [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The canonical SMILES for [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
The InChIKey is JRBVNGXQVPVQBC-ZABJOTOOSA-N. The full InChI is InChI=1S/C53H102O6/c1-6-9-10-31-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-22-21-24-28-33-37-42-49(5)8-3)59-53(56)45-40-35-30-26-20-18-16-14-12-11-13-15-17-19-23-27-32-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1.
What are the key properties of [(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate?
[(2S)-1-(14-methylhexadecanoyloxy)-3-octanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 835.39 g/mol, XLogP of 16.92, 47 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-octanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131779228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).