(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate

C53H102O6 — CID 545588

IUPAC(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
InChIKeyMARPCPMDFOPPJX-UHFFFAOYSA-N
MW835.39 g/mol
LogP17.21
Rot. Bonds49

About (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate

(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate (PubChem CID 545588) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate.

Molecular Properties

Compound Name(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate
PubChem CID545588
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3
InChIKeyMARPCPMDFOPPJX-UHFFFAOYSA-N
XLogP17.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 517.21
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 (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate?
The IUPAC name of (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate (CID 545588) is (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate.
What is the SMILES notation for (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate?
The canonical SMILES for (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate?
The InChIKey is MARPCPMDFOPPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3.
What are the key properties of (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate?
(3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate has a molecular weight of 835.39 g/mol, XLogP of 17.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecanoyloxy-2-tetradecanoyloxypropyl) octadecanoate is sourced from PubChem (CID 545588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).