2,3-di(hexadecanoyloxy)propyl hexadecanoate

C51H98O6 — CID 11147

IUPAC2,3-di(hexadecanoyloxy)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyPVNIQBQSYATKKL-UHFFFAOYSA-N
MW807.34 g/mol
LogP16.43
Rot. Bonds47

About 2,3-di(hexadecanoyloxy)propyl hexadecanoate

2,3-di(hexadecanoyloxy)propyl hexadecanoate (PubChem CID 11147) has the molecular formula C51H98O6 and a molecular weight of 807.34 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl hexadecanoate.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl hexadecanoate
PubChem CID11147
Molecular FormulaC51H98O6
Molecular Weight807.34 g/mol
Exact Mass806.74
IUPAC Name2,3-di(hexadecanoyloxy)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyPVNIQBQSYATKKL-UHFFFAOYSA-N
XLogP16.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.34
LogP ≤ 516.43
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 2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl hexadecanoate (CID 11147) is 2,3-di(hexadecanoyloxy)propyl hexadecanoate.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl hexadecanoate?
The InChIKey is PVNIQBQSYATKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl hexadecanoate?
2,3-di(hexadecanoyloxy)propyl hexadecanoate has a molecular weight of 807.34 g/mol, XLogP of 16.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl hexadecanoate is sourced from PubChem (CID 11147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).