2,3-di(tetradecanoyloxy)propyl tetradecanoate

C45H86O6 — CID 11148

IUPAC2,3-di(tetradecanoyloxy)propyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKeyDUXYWXYOBMKGIN-UHFFFAOYSA-N
MW723.18 g/mol
LogP14.09
Rot. Bonds41

About 2,3-di(tetradecanoyloxy)propyl tetradecanoate

2,3-di(tetradecanoyloxy)propyl tetradecanoate (PubChem CID 11148) has the molecular formula C45H86O6 and a molecular weight of 723.18 g/mol. Its IUPAC name is 2,3-di(tetradecanoyloxy)propyl tetradecanoate.

Molecular Properties

Compound Name2,3-di(tetradecanoyloxy)propyl tetradecanoate
PubChem CID11148
Molecular FormulaC45H86O6
Molecular Weight723.18 g/mol
Exact Mass722.64
IUPAC Name2,3-di(tetradecanoyloxy)propyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
InChIKeyDUXYWXYOBMKGIN-UHFFFAOYSA-N
XLogP14.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.18
LogP ≤ 514.09
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(tetradecanoyloxy)propyl tetradecanoate?
The IUPAC name of 2,3-di(tetradecanoyloxy)propyl tetradecanoate (CID 11148) is 2,3-di(tetradecanoyloxy)propyl tetradecanoate.
What is the SMILES notation for 2,3-di(tetradecanoyloxy)propyl tetradecanoate?
The canonical SMILES for 2,3-di(tetradecanoyloxy)propyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(tetradecanoyloxy)propyl tetradecanoate?
The InChIKey is DUXYWXYOBMKGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3.
What are the key properties of 2,3-di(tetradecanoyloxy)propyl tetradecanoate?
2,3-di(tetradecanoyloxy)propyl tetradecanoate has a molecular weight of 723.18 g/mol, XLogP of 14.09, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradecanoyloxy)propyl tetradecanoate is sourced from PubChem (CID 11148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).