2-ethoxy-3-hydroperoxy-4,4-dimethylhexane

C10H22O3 — CID 21133609

IUPAC2-ethoxy-3-hydroperoxy-4,4-dimethylhexane
SMILESCCOC(C)C(OO)C(C)(C)CC
InChIInChI=1S/C10H22O3/c1-6-10(4,5)9(13-11)8(3)12-7-2/h8-9,11H,6-7H2,1-5H3
InChIKeyQVXLWPRQPYZACY-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.71
Rot. Bonds6

About 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane

2-ethoxy-3-hydroperoxy-4,4-dimethylhexane (PubChem CID 21133609) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane.

Molecular Properties

Compound Name2-ethoxy-3-hydroperoxy-4,4-dimethylhexane
PubChem CID21133609
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name2-ethoxy-3-hydroperoxy-4,4-dimethylhexane
SMILESCCOC(C)C(OO)C(C)(C)CC
InChIInChI=1S/C10H22O3/c1-6-10(4,5)9(13-11)8(3)12-7-2/h8-9,11H,6-7H2,1-5H3
InChIKeyQVXLWPRQPYZACY-UHFFFAOYSA-N
XLogP2.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.71
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

3-Ethyl-1,2-dimethoxy-3-methylpentane
CID 18398352
1-Ethoxy-2-hydroperoxy-3,3-dimethylpentane
CID 20580287
1-Ethoxy-2-hydroperoxy-3-methylpentane
CID 20580288
3-Hydroperoxy-2,2,4,4-tetramethylhexane
CID 20580316
4,4-Dimethyl-2-propoxyhexane
CID 20674251
2-Ethoxy-3-hydroperoxy-4-methylhexane
CID 21133610
2-Hydroperoxy-1-methoxy-3,3-dimethylpentane
CID 21133614
3-Hydroperoxy-1-methoxy-4,4-dimethylhexane
CID 21133632
2-(2,2-Dimethylpropyl)-1,4,7,10-tetraoxacyclododecane
CID 58195795
2-(2,2-Dimethylpropyl)-1,4,7,10,13-pentaoxacyclopentadecane
CID 58195815
1,2-Bis(2-methoxyethoxy)-4,4-dimethylpentane
CID 58233676
1-(2-Methoxyethoxy)-4,4-dimethylhexane
CID 58422071

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane?
The IUPAC name of 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane (CID 21133609) is 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane.
What is the SMILES notation for 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane?
The canonical SMILES for 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane is CCOC(C)C(OO)C(C)(C)CC.
What is the InChIKey of 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane?
The InChIKey is QVXLWPRQPYZACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-6-10(4,5)9(13-11)8(3)12-7-2/h8-9,11H,6-7H2,1-5H3.
What are the key properties of 2-ethoxy-3-hydroperoxy-4,4-dimethylhexane?
2-ethoxy-3-hydroperoxy-4,4-dimethylhexane has a molecular weight of 190.28 g/mol, XLogP of 2.71, 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-4,4-dimethylhexane is sourced from PubChem (CID 21133609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).