[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate

C53H100O6 — CID 25240460

IUPAC[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1
InChIKeyYHMDGPZOSGBQRH-YYSBDVFPSA-N
MW833.38 g/mol
LogP16.98
Rot. Bonds48

About [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate

[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate (PubChem CID 25240460) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate
PubChem CID25240460
Molecular FormulaC53H100O6
Molecular Weight833.38 g/mol
Exact Mass832.75
IUPAC Name[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1
InChIKeyYHMDGPZOSGBQRH-YYSBDVFPSA-N
XLogP16.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.38
LogP ≤ 516.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate (CID 25240460) is [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate?
The InChIKey is YHMDGPZOSGBQRH-YYSBDVFPSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-/t50-/m1/s1.
What are the key properties of [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate?
[(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-di(hexadecanoyloxy)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 25240460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).