[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate

C64H124O6 — CID 131770493

IUPAC[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C64H124O6/c1-7-60(6)52-46-40-34-28-24-25-31-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-30-23-19-15-14-17-21-27-33-39-45-51-59(4)5)56-68-62(65)53-47-41-35-29-22-18-13-11-9-8-10-12-16-20-26-32-38-44-50-58(2)3/h58-61H,7-57H2,1-6H3/t60?,61-/m1/s1
InChIKeyJWDJOQMOUYJKBK-MBLVYYNZSA-N
MW989.69 g/mol
LogP21.07
Rot. Bonds57

About [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate

[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131770493) has the molecular formula C64H124O6 and a molecular weight of 989.69 g/mol. Its IUPAC name is [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

Compound Name[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
PubChem CID131770493
Molecular FormulaC64H124O6
Molecular Weight989.69 g/mol
Exact Mass988.94
IUPAC Name[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate
SMILESCCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C64H124O6/c1-7-60(6)52-46-40-34-28-24-25-31-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-30-23-19-15-14-17-21-27-33-39-45-51-59(4)5)56-68-62(65)53-47-41-35-29-22-18-13-11-9-8-10-12-16-20-26-32-38-44-50-58(2)3/h58-61H,7-57H2,1-6H3/t60?,61-/m1/s1
InChIKeyJWDJOQMOUYJKBK-MBLVYYNZSA-N
XLogP21.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.69
LogP ≤ 521.07
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate?
The IUPAC name of [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate (CID 131770493) is [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate.
What is the SMILES notation for [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate?
The canonical SMILES for [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate?
The InChIKey is JWDJOQMOUYJKBK-MBLVYYNZSA-N. The full InChI is InChI=1S/C64H124O6/c1-7-60(6)52-46-40-34-28-24-25-31-37-43-49-55-64(67)70-61(57-69-63(66)54-48-42-36-30-23-19-15-14-17-21-27-33-39-45-51-59(4)5)56-68-62(65)53-47-41-35-29-22-18-13-11-9-8-10-12-16-20-26-32-38-44-50-58(2)3/h58-61H,7-57H2,1-6H3/t60?,61-/m1/s1.
What are the key properties of [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate?
[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 989.69 g/mol, XLogP of 21.07, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylnonadecanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131770493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).