(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate

C55H106O6 — CID 545567

IUPAC(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyZGVGTPFSVCXVNJ-UHFFFAOYSA-N
MW863.45 g/mol
LogP17.99
Rot. Bonds51

About (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate

(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate (PubChem CID 545567) has the molecular formula C55H106O6 and a molecular weight of 863.45 g/mol. Its IUPAC name is (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate.

Molecular Properties

Compound Name(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate
PubChem CID545567
Molecular FormulaC55H106O6
Molecular Weight863.45 g/mol
Exact Mass862.80
IUPAC Name(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChIKeyZGVGTPFSVCXVNJ-UHFFFAOYSA-N
XLogP17.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.45
LogP ≤ 517.99
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-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate?
The IUPAC name of (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate (CID 545567) is (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate.
What is the SMILES notation for (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate?
The canonical SMILES for (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate?
The InChIKey is ZGVGTPFSVCXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3.
What are the key properties of (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate?
(2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate has a molecular weight of 863.45 g/mol, XLogP of 17.99, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecanoyloxy-3-octadecanoyloxypropyl) octadecanoate is sourced from PubChem (CID 545567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).