1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate

C21H34O9 — CID 88653247

IUPAC1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate
SMILESC=C(CCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCC
InChIInChI=1S/C21H34O9/c1-7-9-11-13-15(3)19(22)29-27-17(5)25-21(24)26-18(6)28-30-20(23)16(4)14-12-10-8-2/h17-18H,3-4,7-14H2,1-2,5-6H3
InChIKeyOGBLKXNKAWJXHI-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.05
Rot. Bonds16

About 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate

1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate (PubChem CID 88653247) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate.

Molecular Properties

Compound Name1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate
PubChem CID88653247
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate
SMILESC=C(CCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCC
InChIInChI=1S/C21H34O9/c1-7-9-11-13-15(3)19(22)29-27-17(5)25-21(24)26-18(6)28-30-20(23)16(4)14-12-10-8-2/h17-18H,3-4,7-14H2,1-2,5-6H3
InChIKeyOGBLKXNKAWJXHI-UHFFFAOYSA-N
XLogP5.05
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.05
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-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate?
The IUPAC name of 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate (CID 88653247) is 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate.
What is the SMILES notation for 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate?
The canonical SMILES for 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate is C=C(CCCCC)C(=O)OOC(C)OC(=O)OC(C)OOC(=O)C(=C)CCCCC.
What is the InChIKey of 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate?
The InChIKey is OGBLKXNKAWJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c1-7-9-11-13-15(3)19(22)29-27-17(5)25-21(24)26-18(6)28-30-20(23)16(4)14-12-10-8-2/h17-18H,3-4,7-14H2,1-2,5-6H3.
What are the key properties of 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate?
1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate has a molecular weight of 430.49 g/mol, XLogP of 5.05, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylideneheptanoylperoxy)ethoxycarbonyloxy]ethyl 2-methylideneheptaneperoxoate is sourced from PubChem (CID 88653247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).