2-ethoxy-3-hydroperoxy-4-methylhexane

C9H20O3 — CID 21133610

IUPAC2-ethoxy-3-hydroperoxy-4-methylhexane
SMILESCCOC(C)C(OO)C(C)CC
InChIInChI=1S/C9H20O3/c1-5-7(3)9(12-10)8(4)11-6-2/h7-10H,5-6H2,1-4H3
InChIKeyXPZMNTVFFKVDNJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.32
Rot. Bonds6

About 2-ethoxy-3-hydroperoxy-4-methylhexane

2-ethoxy-3-hydroperoxy-4-methylhexane (PubChem CID 21133610) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-ethoxy-3-hydroperoxy-4-methylhexane.

Molecular Properties

Compound Name2-ethoxy-3-hydroperoxy-4-methylhexane
PubChem CID21133610
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-ethoxy-3-hydroperoxy-4-methylhexane
SMILESCCOC(C)C(OO)C(C)CC
InChIInChI=1S/C9H20O3/c1-5-7(3)9(12-10)8(4)11-6-2/h7-10H,5-6H2,1-4H3
InChIKeyXPZMNTVFFKVDNJ-UHFFFAOYSA-N
XLogP2.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.32
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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Related Compounds

2,3-Diethoxy-4-methylpentane
CID 18398349
3-Ethyl-1,2-dimethoxypentane
CID 18398351
2,3-Dimethoxy-5-methylhexane
CID 18667897
1-Ethoxy-2-hydroperoxy-3,3-dimethylpentane
CID 20580287
1-Ethoxy-2-hydroperoxy-3-methylpentane
CID 20580288
3-Hydroperoxy-2,4-dimethylhexane
CID 20771663
2-Ethoxy-3-hydroperoxy-4,4-dimethylhexane
CID 21133609
2-Hydroperoxy-1-methoxy-3-methylpentane
CID 21133615
3-Hydroperoxy-1-methoxy-4-methylhexane
CID 21133633
3-Methyl-2-(3-methylhexan-2-yloxy)hexane
CID 22151634
3,4-Dimethoxy-2,5-dimethylhexane
CID 22950272
3-Ethoxy-2,4,5-trimethyloxolane
CID 22986568

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-hydroperoxy-4-methylhexane?
The IUPAC name of 2-ethoxy-3-hydroperoxy-4-methylhexane (CID 21133610) is 2-ethoxy-3-hydroperoxy-4-methylhexane.
What is the SMILES notation for 2-ethoxy-3-hydroperoxy-4-methylhexane?
The canonical SMILES for 2-ethoxy-3-hydroperoxy-4-methylhexane is CCOC(C)C(OO)C(C)CC.
What is the InChIKey of 2-ethoxy-3-hydroperoxy-4-methylhexane?
The InChIKey is XPZMNTVFFKVDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-7(3)9(12-10)8(4)11-6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-ethoxy-3-hydroperoxy-4-methylhexane?
2-ethoxy-3-hydroperoxy-4-methylhexane has a molecular weight of 176.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-hydroperoxy-4-methylhexane is sourced from PubChem (CID 21133610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).