2-methylbutylperoxymethyl 2-methylbutanoate

C11H22O4 — CID 157388543

IUPAC2-methylbutylperoxymethyl 2-methylbutanoate
SMILESCCC(C)COOCOC(=O)C(C)CC
InChIInChI=1S/C11H22O4/c1-5-9(3)7-14-15-8-13-11(12)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyBLSLNKUDFAFMKC-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.53
Rot. Bonds8

About 2-methylbutylperoxymethyl 2-methylbutanoate

2-methylbutylperoxymethyl 2-methylbutanoate (PubChem CID 157388543) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-methylbutylperoxymethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methylbutylperoxymethyl 2-methylbutanoate
PubChem CID157388543
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-methylbutylperoxymethyl 2-methylbutanoate
SMILESCCC(C)COOCOC(=O)C(C)CC
InChIInChI=1S/C11H22O4/c1-5-9(3)7-14-15-8-13-11(12)10(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyBLSLNKUDFAFMKC-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
3-methylpentyl 2-methylbutanoate
CID 3019319
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
ethane;ethyl 2-methylbutanoate
CID 144747106
2-methylbutyl acetate
CID 90958828
propyl (2R)-2-methylbutanoate
CID 86306230
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
methane;2-methylbutyl acetate
CID 160631044
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581
2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propyl 2-methylbutanoate
CID 58444916
2-methyloctyl 2-methylbutanoate
CID 135224852

Frequently Asked Questions

What is the IUPAC name of 2-methylbutylperoxymethyl 2-methylbutanoate?
The IUPAC name of 2-methylbutylperoxymethyl 2-methylbutanoate (CID 157388543) is 2-methylbutylperoxymethyl 2-methylbutanoate.
What is the SMILES notation for 2-methylbutylperoxymethyl 2-methylbutanoate?
The canonical SMILES for 2-methylbutylperoxymethyl 2-methylbutanoate is CCC(C)COOCOC(=O)C(C)CC.
What is the InChIKey of 2-methylbutylperoxymethyl 2-methylbutanoate?
The InChIKey is BLSLNKUDFAFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-9(3)7-14-15-8-13-11(12)10(4)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-methylbutylperoxymethyl 2-methylbutanoate?
2-methylbutylperoxymethyl 2-methylbutanoate has a molecular weight of 218.29 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutylperoxymethyl 2-methylbutanoate is sourced from PubChem (CID 157388543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).