1-(2-methoxypropan-2-ylperoxy)-3-methylbutane

C9H20O3 — CID 10997577

IUPAC1-(2-methoxypropan-2-ylperoxy)-3-methylbutane
SMILESCOC(C)(C)OOCCC(C)C
InChIInChI=1S/C9H20O3/c1-8(2)6-7-11-12-9(3,4)10-5/h8H,6-7H2,1-5H3
InChIKeyLVMCLLYKHJFVKY-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.36
Rot. Bonds6

About 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane

1-(2-methoxypropan-2-ylperoxy)-3-methylbutane (PubChem CID 10997577) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane.

Molecular Properties

Compound Name1-(2-methoxypropan-2-ylperoxy)-3-methylbutane
PubChem CID10997577
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1-(2-methoxypropan-2-ylperoxy)-3-methylbutane
SMILESCOC(C)(C)OOCCC(C)C
InChIInChI=1S/C9H20O3/c1-8(2)6-7-11-12-9(3,4)10-5/h8H,6-7H2,1-5H3
InChIKeyLVMCLLYKHJFVKY-UHFFFAOYSA-N
XLogP2.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
CID 126622821
2,2-dimethoxypropane;2-methyl-1-[2-(2-methylpropoxy)ethoxy]propane
CID 162031327
ethane;1-methoxy-3-methylbutane
CID 144580604
CID 19860024
CID 19860024
1-tert-butylperoxy-4-methylpentane
CID 154132694
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
1-methoxy-3-methylbutane;2-methylbutane;2-methylpropane
CID 158816620
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
1-(3-methoxypropoxy)-3-methylbutane
CID 18925853
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
2-methyl-N-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]propan-2-amine
CID 135302587
1-(2-ethoxyethoxy)-3-methylbutane;1-(3-ethoxypropoxy)-3-methylbutane
CID 161271742

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane?
The IUPAC name of 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane (CID 10997577) is 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane.
What is the SMILES notation for 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane?
The canonical SMILES for 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane is COC(C)(C)OOCCC(C)C.
What is the InChIKey of 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane?
The InChIKey is LVMCLLYKHJFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2)6-7-11-12-9(3,4)10-5/h8H,6-7H2,1-5H3.
What are the key properties of 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane?
1-(2-methoxypropan-2-ylperoxy)-3-methylbutane has a molecular weight of 176.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropan-2-ylperoxy)-3-methylbutane is sourced from PubChem (CID 10997577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).