1-tert-butylperoxy-4-methylpentane

C10H22O2 — CID 154132694

IUPAC1-tert-butylperoxy-4-methylpentane
SMILESCC(C)CCCOOC(C)(C)C
InChIInChI=1S/C10H22O2/c1-9(2)7-6-8-11-12-10(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXYLOMXRHOQLJOV-UHFFFAOYSA-N
MW174.28 g/mol
LogP3.17
Rot. Bonds5

About 1-tert-butylperoxy-4-methylpentane

1-tert-butylperoxy-4-methylpentane (PubChem CID 154132694) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 1-tert-butylperoxy-4-methylpentane.

Molecular Properties

Compound Name1-tert-butylperoxy-4-methylpentane
PubChem CID154132694
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name1-tert-butylperoxy-4-methylpentane
SMILESCC(C)CCCOOC(C)(C)C
InChIInChI=1S/C10H22O2/c1-9(2)7-6-8-11-12-10(3,4)5/h9H,6-8H2,1-5H3
InChIKeyXYLOMXRHOQLJOV-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
(2S)-1-tert-butylperoxy-2,5-dimethylhexane
CID 87995402
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
2,5-dimethyl-2,5-bis(3-methylbutylperoxy)hexane
CID 126622821
1-tert-butylperoxy-10,10-dimethylundecane
CID 150329885
1-(2-methoxypropan-2-ylperoxy)-3-methylbutane
CID 10997577
2-methyl-1-(4-methylpentoxy)propan-2-amine
CID 83158586
methyl 8-tert-butylperoxy-2,4-dimethyloctanoate
CID 14913982
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
O-(4-methylpentyl) carbamothioate
CID 87854691
1-[2-[2-[2-(4-iodopentoxy)ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 166678636
3-[2-(4-methylpentoxy)ethoxy]propan-1-amine
CID 155228800

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylperoxy-4-methylpentane?
The IUPAC name of 1-tert-butylperoxy-4-methylpentane (CID 154132694) is 1-tert-butylperoxy-4-methylpentane.
What is the SMILES notation for 1-tert-butylperoxy-4-methylpentane?
The canonical SMILES for 1-tert-butylperoxy-4-methylpentane is CC(C)CCCOOC(C)(C)C.
What is the InChIKey of 1-tert-butylperoxy-4-methylpentane?
The InChIKey is XYLOMXRHOQLJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-9(2)7-6-8-11-12-10(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 1-tert-butylperoxy-4-methylpentane?
1-tert-butylperoxy-4-methylpentane has a molecular weight of 174.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylperoxy-4-methylpentane is sourced from PubChem (CID 154132694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).