2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol

C13H26O4 — CID 54071158

IUPAC2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
SMILESC/C=C(\C)COOCC(O)CC.CCC1CO1
InChIInChI=1S/C9H18O3.C4H8O/c1-4-8(3)6-11-12-7-9(10)5-2;1-2-4-3-5-4/h4,9-10H,5-7H2,1-3H3;4H,2-3H2,1H3/b8-4+;
InChIKeyMGNVSRQBGTYMTJ-ZFXMFRGYSA-N
MW246.35 g/mol
LogP2.47
Rot. Bonds7

About 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol

2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol (PubChem CID 54071158) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol.

Molecular Properties

Compound Name2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
PubChem CID54071158
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol
SMILESC/C=C(\C)COOCC(O)CC.CCC1CO1
InChIInChI=1S/C9H18O3.C4H8O/c1-4-8(3)6-11-12-7-9(10)5-2;1-2-4-3-5-4/h4,9-10H,5-7H2,1-3H3;4H,2-3H2,1H3/b8-4+;
InChIKeyMGNVSRQBGTYMTJ-ZFXMFRGYSA-N
XLogP2.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The IUPAC name of 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol (CID 54071158) is 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol.
What is the SMILES notation for 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The canonical SMILES for 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol is C/C=C(\C)COOCC(O)CC.CCC1CO1.
What is the InChIKey of 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
The InChIKey is MGNVSRQBGTYMTJ-ZFXMFRGYSA-N. The full InChI is InChI=1S/C9H18O3.C4H8O/c1-4-8(3)6-11-12-7-9(10)5-2;1-2-4-3-5-4/h4,9-10H,5-7H2,1-3H3;4H,2-3H2,1H3/b8-4+;.
What are the key properties of 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol?
2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol has a molecular weight of 246.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyloxirane;1-[(E)-2-methylbut-2-enyl]peroxybutan-2-ol is sourced from PubChem (CID 54071158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).