2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate

C18H34O8 — CID 54268758

IUPAC2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OOOOC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H34O8/c1-5-9-11-15(7-3)13-21-17(19)23-25-26-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyRIQSLGAADRJNSG-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.50
Rot. Bonds15

About 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate

2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate (PubChem CID 54268758) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate.

Molecular Properties

Compound Name2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate
PubChem CID54268758
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Name2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)OOOOC(=O)OCC(CC)CCCC
InChIInChI=1S/C18H34O8/c1-5-9-11-15(7-3)13-21-17(19)23-25-26-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyRIQSLGAADRJNSG-UHFFFAOYSA-N
XLogP5.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate?
The IUPAC name of 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate (CID 54268758) is 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate.
What is the SMILES notation for 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate?
The canonical SMILES for 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate is CCCCC(CC)COC(=O)OOOOC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate?
The InChIKey is RIQSLGAADRJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8/c1-5-9-11-15(7-3)13-21-17(19)23-25-26-24-18(20)22-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate?
2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate has a molecular weight of 378.46 g/mol, XLogP of 5.50, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxycarbonyloxyperoxy 2-ethylhexyl carbonate is sourced from PubChem (CID 54268758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).