[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate

C53H102O6 — CID 131773574

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

About [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate

[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate (PubChem CID 131773574) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
PubChem CID131773574
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C53H102O6/c1-6-9-10-11-12-13-18-23-30-35-40-45-53(56)59-50(47-58-52(55)44-39-34-29-25-24-27-32-37-42-49(5)8-3)46-57-51(54)43-38-33-28-22-20-17-15-14-16-19-21-26-31-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1
InChIKeyXYXYYYPCTZJYHK-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
[(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)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The IUPAC name of [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate (CID 131773574) is [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate is CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)CC.
What is the InChIKey of [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
The InChIKey is XYXYYYPCTZJYHK-ZABJOTOOSA-N. The full InChI is InChI=1S/C53H102O6/c1-6-9-10-11-12-13-18-23-30-35-40-45-53(56)59-50(47-58-52(55)44-39-34-29-25-24-27-32-37-42-49(5)8-3)46-57-51(54)43-38-33-28-22-20-17-15-14-16-19-21-26-31-36-41-48(4)7-2/h48-50H,6-47H2,1-5H3/t48?,49?,50-/m0/s1.
What are the key properties of [(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate?
[(2S)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate 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)-3-(12-methyltetradecanoyloxy)-2-tetradecanoyloxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131773574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).