[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate

C63H122O6 — CID 131770855

IUPAC[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-28-33-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-34-29-25-20-22-27-32-37-42-47-52-59(4)5)69-63(66)55-50-45-40-35-30-24-19-18-21-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m1/s1
InChIKeyAUVLILBSGUSNQF-AKAJXFOGSA-N
MW975.66 g/mol
LogP20.82
Rot. Bonds57

About [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate

[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate (PubChem CID 131770855) has the molecular formula C63H122O6 and a molecular weight of 975.66 g/mol. Its IUPAC name is [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate.

Molecular Properties

Compound Name[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate
PubChem CID131770855
Molecular FormulaC63H122O6
Molecular Weight975.66 g/mol
Exact Mass974.92
IUPAC Name[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-28-33-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-34-29-25-20-22-27-32-37-42-47-52-59(4)5)69-63(66)55-50-45-40-35-30-24-19-18-21-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m1/s1
InChIKeyAUVLILBSGUSNQF-AKAJXFOGSA-N
XLogP20.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.66
LogP ≤ 520.82
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)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate?
The IUPAC name of [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate (CID 131770855) is [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate.
What is the SMILES notation for [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate?
The canonical SMILES for [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate?
The InChIKey is AUVLILBSGUSNQF-AKAJXFOGSA-N. The full InChI is InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-28-33-38-43-48-53-61(64)67-56-60(57-68-62(65)54-49-44-39-34-29-25-20-22-27-32-37-42-47-52-59(4)5)69-63(66)55-50-45-40-35-30-24-19-18-21-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m1/s1.
What are the key properties of [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate?
[(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate has a molecular weight of 975.66 g/mol, XLogP of 20.82, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(18-methylnonadecanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] henicosanoate is sourced from PubChem (CID 131770855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).