3,4-bis(ethylperoxy)but-1-ene

C8H16O4 — CID 151895142

IUPAC3,4-bis(ethylperoxy)but-1-ene
SMILESC=CC(COOCC)OOCC
InChIInChI=1S/C8H16O4/c1-4-8(12-10-6-3)7-11-9-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeySROBRUADCBWGSN-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.48
Rot. Bonds8

About 3,4-bis(ethylperoxy)but-1-ene

3,4-bis(ethylperoxy)but-1-ene (PubChem CID 151895142) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3,4-bis(ethylperoxy)but-1-ene.

Molecular Properties

Compound Name3,4-bis(ethylperoxy)but-1-ene
PubChem CID151895142
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3,4-bis(ethylperoxy)but-1-ene
SMILESC=CC(COOCC)OOCC
InChIInChI=1S/C8H16O4/c1-4-8(12-10-6-3)7-11-9-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeySROBRUADCBWGSN-UHFFFAOYSA-N
XLogP1.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3,4-bis(ethylperoxy)but-1-ene?
The IUPAC name of 3,4-bis(ethylperoxy)but-1-ene (CID 151895142) is 3,4-bis(ethylperoxy)but-1-ene.
What is the SMILES notation for 3,4-bis(ethylperoxy)but-1-ene?
The canonical SMILES for 3,4-bis(ethylperoxy)but-1-ene is C=CC(COOCC)OOCC.
What is the InChIKey of 3,4-bis(ethylperoxy)but-1-ene?
The InChIKey is SROBRUADCBWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-8(12-10-6-3)7-11-9-5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 3,4-bis(ethylperoxy)but-1-ene?
3,4-bis(ethylperoxy)but-1-ene has a molecular weight of 176.21 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethylperoxy)but-1-ene is sourced from PubChem (CID 151895142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).