2-(1-hydroperoxybut-3-enyl)oxirane

C6H10O3 — CID 87996701

IUPAC2-(1-hydroperoxybut-3-enyl)oxirane
SMILESC=CCC(OO)C1CO1
InChIInChI=1S/C6H10O3/c1-2-3-5(9-7)6-4-8-6/h2,5-7H,1,3-4H2
InChIKeyQNKNTSMWYRXLSB-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.82
Rot. Bonds4

About 2-(1-hydroperoxybut-3-enyl)oxirane

2-(1-hydroperoxybut-3-enyl)oxirane (PubChem CID 87996701) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-(1-hydroperoxybut-3-enyl)oxirane.

Molecular Properties

Compound Name2-(1-hydroperoxybut-3-enyl)oxirane
PubChem CID87996701
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-(1-hydroperoxybut-3-enyl)oxirane
SMILESC=CCC(OO)C1CO1
InChIInChI=1S/C6H10O3/c1-2-3-5(9-7)6-4-8-6/h2,5-7H,1,3-4H2
InChIKeyQNKNTSMWYRXLSB-UHFFFAOYSA-N
XLogP0.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroperoxybut-3-enyl)oxirane?
The IUPAC name of 2-(1-hydroperoxybut-3-enyl)oxirane (CID 87996701) is 2-(1-hydroperoxybut-3-enyl)oxirane.
What is the SMILES notation for 2-(1-hydroperoxybut-3-enyl)oxirane?
The canonical SMILES for 2-(1-hydroperoxybut-3-enyl)oxirane is C=CCC(OO)C1CO1.
What is the InChIKey of 2-(1-hydroperoxybut-3-enyl)oxirane?
The InChIKey is QNKNTSMWYRXLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-3-5(9-7)6-4-8-6/h2,5-7H,1,3-4H2.
What are the key properties of 2-(1-hydroperoxybut-3-enyl)oxirane?
2-(1-hydroperoxybut-3-enyl)oxirane has a molecular weight of 130.14 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxybut-3-enyl)oxirane is sourced from PubChem (CID 87996701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).