[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate

C62H120O6 — CID 131775163

IUPAC[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-29-33-37-41-45-49-53-60(63)66-56-59(68-62(65)55-51-47-43-39-35-30-25-20-18-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-31-27-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m0/s1
InChIKeyDTYFQTXFXRTLBR-MNPYLUJASA-N
MW961.64 g/mol
LogP20.58
Rot. Bonds57

About [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate

[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate (PubChem CID 131775163) has the molecular formula C62H120O6 and a molecular weight of 961.64 g/mol. Its IUPAC name is [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
PubChem CID131775163
Molecular FormulaC62H120O6
Molecular Weight961.64 g/mol
Exact Mass960.91
IUPAC Name[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-29-33-37-41-45-49-53-60(63)66-56-59(68-62(65)55-51-47-43-39-35-30-25-20-18-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-31-27-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m0/s1
InChIKeyDTYFQTXFXRTLBR-MNPYLUJASA-N
XLogP20.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.64
LogP ≤ 520.58
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)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate (CID 131775163) is [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate?
The InChIKey is DTYFQTXFXRTLBR-MNPYLUJASA-N. The full InChI is InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-29-33-37-41-45-49-53-60(63)66-56-59(68-62(65)55-51-47-43-39-35-30-25-20-18-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-31-27-28-32-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m0/s1.
What are the key properties of [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate?
[(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate has a molecular weight of 961.64 g/mol, XLogP of 20.58, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(17-methyloctadecanoyloxy)-2-octadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131775163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).