[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate

C52H100O6 — CID 131810576

IUPAC[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-42-50(53)56-45-49(46-57-51(54)43-38-33-28-23-19-18-21-26-31-36-41-48(4)5)58-52(55)44-39-34-29-24-17-14-13-15-20-25-30-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m0/s1
InChIKeyWTWWQSGHGSBXEZ-GGCSAXROSA-N
MW821.37 g/mol
LogP16.53
Rot. Bonds46

About [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate

[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate (PubChem CID 131810576) has the molecular formula C52H100O6 and a molecular weight of 821.37 g/mol. Its IUPAC name is [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate
PubChem CID131810576
Molecular FormulaC52H100O6
Molecular Weight821.37 g/mol
Exact Mass820.75
IUPAC Name[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C52H100O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-42-50(53)56-45-49(46-57-51(54)43-38-33-28-23-19-18-21-26-31-36-41-48(4)5)58-52(55)44-39-34-29-24-17-14-13-15-20-25-30-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m0/s1
InChIKeyWTWWQSGHGSBXEZ-GGCSAXROSA-N
XLogP16.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.37
LogP ≤ 516.53
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)-2,3-bis(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131771573
[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propyl] tetradecanoate
CID 131803429
[(2S)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131775683
[(2R)-2-(15-methylhexadecanoyloxy)-3-octanoyloxypropyl] 17-methyloctadecanoate
CID 131818338
[(2S)-3-dodecanoyloxy-2-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
CID 131804079
[(2S)-3-(12-methyltridecanoyloxy)-2-tridecanoyloxypropyl] octadecanoate
CID 131816202
[(2R)-1-decanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] icosanoate
CID 131812815
[(2R)-3-(14-methylpentadecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] heptadecanoate
CID 131812237
[(2R)-2-(11-methyldodecanoyloxy)-3-octadecanoyloxypropyl] nonadecanoate
CID 131817927
[(2R)-2-dodecanoyloxy-3-(13-methyltetradecanoyloxy)propyl] icosanoate
CID 131809359
[(2S)-2-(18-methylnonadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] henicosanoate
CID 131774277
[(2R)-1-(16-methylheptadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 18-methylnonadecanoate
CID 131817136

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate?
The IUPAC name of [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate (CID 131810576) is [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate.
What is the SMILES notation for [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate?
The canonical SMILES for [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate?
The InChIKey is WTWWQSGHGSBXEZ-GGCSAXROSA-N. The full InChI is InChI=1S/C52H100O6/c1-6-7-8-9-10-11-12-16-22-27-32-37-42-50(53)56-45-49(46-57-51(54)43-38-33-28-23-19-18-21-26-31-36-41-48(4)5)58-52(55)44-39-34-29-24-17-14-13-15-20-25-30-35-40-47(2)3/h47-49H,6-46H2,1-5H3/t49-/m0/s1.
What are the key properties of [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate?
[(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate has a molecular weight of 821.37 g/mol, XLogP of 16.53, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(14-methylpentadecanoyloxy)-3-pentadecanoyloxypropan-2-yl] 16-methylheptadecanoate is sourced from PubChem (CID 131810576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).