2-tert-butylperoxy-2-methylheptane

C12H26O2 — CID 21475586

IUPAC2-tert-butylperoxy-2-methylheptane
SMILESCCCCCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H26O2/c1-7-8-9-10-12(5,6)14-13-11(2,3)4/h7-10H2,1-6H3
InChIKeyNLLFGHQYWZRBCG-UHFFFAOYSA-N
MW202.34 g/mol
LogP4.09
Rot. Bonds6

About 2-tert-butylperoxy-2-methylheptane

2-tert-butylperoxy-2-methylheptane (PubChem CID 21475586) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylheptane.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylheptane
PubChem CID21475586
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name2-tert-butylperoxy-2-methylheptane
SMILESCCCCCC(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H26O2/c1-7-8-9-10-12(5,6)14-13-11(2,3)4/h7-10H2,1-6H3
InChIKeyNLLFGHQYWZRBCG-UHFFFAOYSA-N
XLogP4.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.09
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

2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
2,5-bis(tert-butylperoxy)-2,5-dimethyltetradecane
CID 175733054
2-methoxyperoxy-2-methyldecane
CID 90108223
2-methoxyperoxy-2-methylnonane
CID 90108222
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
CID 87824096
2-methylicosan-2-yloxysilane
CID 173002328
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
2-hydroperoxy-2-methylnonane
CID 15188455
2-ethoxy-2-methylundecane
CID 150956805
2-hydroperoxy-2-methyltridecane
CID 140639786
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylheptane?
The IUPAC name of 2-tert-butylperoxy-2-methylheptane (CID 21475586) is 2-tert-butylperoxy-2-methylheptane.
What is the SMILES notation for 2-tert-butylperoxy-2-methylheptane?
The canonical SMILES for 2-tert-butylperoxy-2-methylheptane is CCCCCC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-2-methylheptane?
The InChIKey is NLLFGHQYWZRBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-7-8-9-10-12(5,6)14-13-11(2,3)4/h7-10H2,1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylheptane?
2-tert-butylperoxy-2-methylheptane has a molecular weight of 202.34 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylheptane is sourced from PubChem (CID 21475586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).