[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate

C46H88O6 — CID 131809114

IUPAC[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C46H88O6/c1-5-7-9-11-12-13-14-20-23-26-30-33-37-44(47)50-40-43(52-46(49)39-35-28-10-8-6-2)41-51-45(48)38-34-31-27-24-21-18-16-15-17-19-22-25-29-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1
InChIKeyXSOGCHPAEFMKGS-QLKFWGTOSA-N
MW737.20 g/mol
LogP14.33
Rot. Bonds41

About [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate

[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate (PubChem CID 131809114) has the molecular formula C46H88O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate.

Molecular Properties

Compound Name[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate
PubChem CID131809114
Molecular FormulaC46H88O6
Molecular Weight737.20 g/mol
Exact Mass736.66
IUPAC Name[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C46H88O6/c1-5-7-9-11-12-13-14-20-23-26-30-33-37-44(47)50-40-43(52-46(49)39-35-28-10-8-6-2)41-51-45(48)38-34-31-27-24-21-18-16-15-17-19-22-25-29-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1
InChIKeyXSOGCHPAEFMKGS-QLKFWGTOSA-N
XLogP14.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 514.33
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)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The IUPAC name of [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate (CID 131809114) is [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate.
What is the SMILES notation for [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The canonical SMILES for [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC.
What is the InChIKey of [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate?
The InChIKey is XSOGCHPAEFMKGS-QLKFWGTOSA-N. The full InChI is InChI=1S/C46H88O6/c1-5-7-9-11-12-13-14-20-23-26-30-33-37-44(47)50-40-43(52-46(49)39-35-28-10-8-6-2)41-51-45(48)38-34-31-27-24-21-18-16-15-17-19-22-25-29-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1.
What are the key properties of [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate?
[(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate has a molecular weight of 737.20 g/mol, XLogP of 14.33, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octanoyloxy-3-pentadecanoyloxypropyl] 18-methylnonadecanoate is sourced from PubChem (CID 131809114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).