2-ethoxy-1-hydroperoxy-3-methylbutane

C7H16O3 — CID 20666601

IUPAC2-ethoxy-1-hydroperoxy-3-methylbutane
SMILESCCOC(COO)C(C)C
InChIInChI=1S/C7H16O3/c1-4-9-7(5-10-8)6(2)3/h6-8H,4-5H2,1-3H3
InChIKeySALVGXRGWXFJQX-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.54
Rot. Bonds5

About 2-ethoxy-1-hydroperoxy-3-methylbutane

2-ethoxy-1-hydroperoxy-3-methylbutane (PubChem CID 20666601) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 2-ethoxy-1-hydroperoxy-3-methylbutane.

Molecular Properties

Compound Name2-ethoxy-1-hydroperoxy-3-methylbutane
PubChem CID20666601
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name2-ethoxy-1-hydroperoxy-3-methylbutane
SMILESCCOC(COO)C(C)C
InChIInChI=1S/C7H16O3/c1-4-9-7(5-10-8)6(2)3/h6-8H,4-5H2,1-3H3
InChIKeySALVGXRGWXFJQX-UHFFFAOYSA-N
XLogP1.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-ethoxy-1-hydroperoxy-3-methylbutane?
The IUPAC name of 2-ethoxy-1-hydroperoxy-3-methylbutane (CID 20666601) is 2-ethoxy-1-hydroperoxy-3-methylbutane.
What is the SMILES notation for 2-ethoxy-1-hydroperoxy-3-methylbutane?
The canonical SMILES for 2-ethoxy-1-hydroperoxy-3-methylbutane is CCOC(COO)C(C)C.
What is the InChIKey of 2-ethoxy-1-hydroperoxy-3-methylbutane?
The InChIKey is SALVGXRGWXFJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3/c1-4-9-7(5-10-8)6(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-ethoxy-1-hydroperoxy-3-methylbutane?
2-ethoxy-1-hydroperoxy-3-methylbutane has a molecular weight of 148.20 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-hydroperoxy-3-methylbutane is sourced from PubChem (CID 20666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).