2,3-di(octanoyloxy)propyl octanoate

C27H50O6 — CID 10850

IUPAC2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
InChIKeyVLPFTAMPNXLGLX-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.07
Rot. Bonds23

About 2,3-di(octanoyloxy)propyl octanoate

2,3-di(octanoyloxy)propyl octanoate (PubChem CID 10850) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2,3-di(octanoyloxy)propyl octanoate.

Molecular Properties

Compound Name2,3-di(octanoyloxy)propyl octanoate
PubChem CID10850
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name2,3-di(octanoyloxy)propyl octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
InChIKeyVLPFTAMPNXLGLX-UHFFFAOYSA-N
XLogP7.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.07
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(octanoyloxy)propyl octanoate?
The IUPAC name of 2,3-di(octanoyloxy)propyl octanoate (CID 10850) is 2,3-di(octanoyloxy)propyl octanoate.
What is the SMILES notation for 2,3-di(octanoyloxy)propyl octanoate?
The canonical SMILES for 2,3-di(octanoyloxy)propyl octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of 2,3-di(octanoyloxy)propyl octanoate?
The InChIKey is VLPFTAMPNXLGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3.
What are the key properties of 2,3-di(octanoyloxy)propyl octanoate?
2,3-di(octanoyloxy)propyl octanoate has a molecular weight of 470.69 g/mol, XLogP of 7.07, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octanoyloxy)propyl octanoate is sourced from PubChem (CID 10850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).