[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate

C47H90O6 — CID 131812809

IUPAC[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
InChIKeySPYOPDQVLCGLLZ-USYZEHPZSA-N
MW751.23 g/mol
LogP14.72
Rot. Bonds42

About [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate

[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate (PubChem CID 131812809) has the molecular formula C47H90O6 and a molecular weight of 751.23 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate
PubChem CID131812809
Molecular FormulaC47H90O6
Molecular Weight751.23 g/mol
Exact Mass750.67
IUPAC Name[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
InChIKeySPYOPDQVLCGLLZ-USYZEHPZSA-N
XLogP14.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.23
LogP ≤ 514.72
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 [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate?
The IUPAC name of [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate (CID 131812809) is [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate.
What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate?
The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate?
The InChIKey is SPYOPDQVLCGLLZ-USYZEHPZSA-N. The full InChI is InChI=1S/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1.
What are the key properties of [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate?
[(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate has a molecular weight of 751.23 g/mol, XLogP of 14.72, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecanoyloxy-3-octanoyloxypropan-2-yl] 18-methylnonadecanoate is sourced from PubChem (CID 131812809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).