1-ethoxy-2-hydroperoxy-3,3-dimethylpentane

C9H20O3 — CID 20580287

IUPAC1-ethoxy-2-hydroperoxy-3,3-dimethylpentane
SMILESCCOCC(OO)C(C)(C)CC
InChIInChI=1S/C9H20O3/c1-5-9(3,4)8(12-10)7-11-6-2/h8,10H,5-7H2,1-4H3
InChIKeyXERPMUILYUNYHF-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.32
Rot. Bonds6

About 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane

1-ethoxy-2-hydroperoxy-3,3-dimethylpentane (PubChem CID 20580287) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane.

Molecular Properties

Compound Name1-ethoxy-2-hydroperoxy-3,3-dimethylpentane
PubChem CID20580287
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1-ethoxy-2-hydroperoxy-3,3-dimethylpentane
SMILESCCOCC(OO)C(C)(C)CC
InChIInChI=1S/C9H20O3/c1-5-9(3,4)8(12-10)7-11-6-2/h8,10H,5-7H2,1-4H3
InChIKeyXERPMUILYUNYHF-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

3-Ethyl-1,2-dimethoxy-3-methylpentane
CID 18398352
1-Ethoxy-2-hydroperoxy-3-methylpentane
CID 20580288
1-(2,2-Diethylbutoxy)propan-2-ol
CID 20647643
2-Ethoxy-3-hydroperoxy-4,4-dimethylhexane
CID 21133609
2-Ethoxy-3-hydroperoxy-4-methylhexane
CID 21133610
2-Hydroperoxy-1-methoxy-3,3-dimethylpentane
CID 21133614
2-Hydroperoxy-1-methoxy-3-methylpentane
CID 21133615
3-Methoxy-4,4-dimethyloxane
CID 23533609
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-Dimethoxy-4,4-dimethylpentane
CID 59679444

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane?
The IUPAC name of 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane (CID 20580287) is 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane.
What is the SMILES notation for 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane?
The canonical SMILES for 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane is CCOCC(OO)C(C)(C)CC.
What is the InChIKey of 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane?
The InChIKey is XERPMUILYUNYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-9(3,4)8(12-10)7-11-6-2/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane?
1-ethoxy-2-hydroperoxy-3,3-dimethylpentane 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 1-ethoxy-2-hydroperoxy-3,3-dimethylpentane is sourced from PubChem (CID 20580287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).