1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate

C23H38O9 — CID 88653025

IUPAC1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate
SMILESC=C(CCCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCCC
InChIInChI=1S/C23H38O9/c1-7-9-11-13-15-17(3)21(24)31-29-19(5)27-23(26)28-20(6)30-32-22(25)18(4)16-14-12-10-8-2/h19-20H,3-4,7-16H2,1-2,5-6H3
InChIKeyYEHMHUZLXYITEI-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.83
Rot. Bonds18

About 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate

1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate (PubChem CID 88653025) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate.

Molecular Properties

Compound Name1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate
PubChem CID88653025
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate
SMILESC=C(CCCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCCC
InChIInChI=1S/C23H38O9/c1-7-9-11-13-15-17(3)21(24)31-29-19(5)27-23(26)28-20(6)30-32-22(25)18(4)16-14-12-10-8-2/h19-20H,3-4,7-16H2,1-2,5-6H3
InChIKeyYEHMHUZLXYITEI-UHFFFAOYSA-N
XLogP5.83
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate?
The IUPAC name of 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate (CID 88653025) is 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate.
What is the SMILES notation for 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate?
The canonical SMILES for 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate is C=C(CCCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCCC.
What is the InChIKey of 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate?
The InChIKey is YEHMHUZLXYITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O9/c1-7-9-11-13-15-17(3)21(24)31-29-19(5)27-23(26)28-20(6)30-32-22(25)18(4)16-14-12-10-8-2/h19-20H,3-4,7-16H2,1-2,5-6H3.
What are the key properties of 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate?
1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate has a molecular weight of 458.55 g/mol, XLogP of 5.83, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylideneoctanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneoctaneperoxoate is sourced from PubChem (CID 88653025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).