1-ethoxy-2-hydroperoxy-3-methylpentane

C8H18O3 — CID 20580288

IUPAC1-ethoxy-2-hydroperoxy-3-methylpentane
SMILESCCOCC(OO)C(C)CC
InChIInChI=1S/C8H18O3/c1-4-7(3)8(11-9)6-10-5-2/h7-9H,4-6H2,1-3H3
InChIKeyIDNMQCMNBYVOAE-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.93
Rot. Bonds6

About 1-ethoxy-2-hydroperoxy-3-methylpentane

1-ethoxy-2-hydroperoxy-3-methylpentane (PubChem CID 20580288) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-ethoxy-2-hydroperoxy-3-methylpentane.

Molecular Properties

Compound Name1-ethoxy-2-hydroperoxy-3-methylpentane
PubChem CID20580288
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name1-ethoxy-2-hydroperoxy-3-methylpentane
SMILESCCOCC(OO)C(C)CC
InChIInChI=1S/C8H18O3/c1-4-7(3)8(11-9)6-10-5-2/h7-9H,4-6H2,1-3H3
InChIKeyIDNMQCMNBYVOAE-UHFFFAOYSA-N
XLogP1.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.93
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

1-(2-Ethylbutoxy)propan-2-ol
CID 17810797
3-Ethyl-1,2-dimethoxypentane
CID 18398351
3-(3-Methylpentoxy)pentan-2-ol
CID 19808024
3-(3-Methylpentoxy)butan-2-ol
CID 19808047
1-Ethoxy-2-hydroperoxy-3,3-dimethylpentane
CID 20580287
2-Ethoxy-1-hydroperoxy-3-methylbutane
CID 20666601
1,2-Diethoxy-3-(ethoxymethyl)pentane
CID 21051621
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
1-(2,3-Dimethoxypropoxy)-2-methylpentane
CID 53876001

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-hydroperoxy-3-methylpentane?
The IUPAC name of 1-ethoxy-2-hydroperoxy-3-methylpentane (CID 20580288) is 1-ethoxy-2-hydroperoxy-3-methylpentane.
What is the SMILES notation for 1-ethoxy-2-hydroperoxy-3-methylpentane?
The canonical SMILES for 1-ethoxy-2-hydroperoxy-3-methylpentane is CCOCC(OO)C(C)CC.
What is the InChIKey of 1-ethoxy-2-hydroperoxy-3-methylpentane?
The InChIKey is IDNMQCMNBYVOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-4-7(3)8(11-9)6-10-5-2/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-ethoxy-2-hydroperoxy-3-methylpentane?
1-ethoxy-2-hydroperoxy-3-methylpentane has a molecular weight of 162.23 g/mol, XLogP of 1.93, 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-methylpentane is sourced from PubChem (CID 20580288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).