methyl 8-tert-butylperoxy-2,4-dimethyloctanoate

C15H30O4 — CID 14913982

IUPACmethyl 8-tert-butylperoxy-2,4-dimethyloctanoate
SMILESCOC(=O)C(C)CC(C)CCCCOOC(C)(C)C
InChIInChI=1S/C15H30O4/c1-12(11-13(2)14(16)17-6)9-7-8-10-18-19-15(3,4)5/h12-13H,7-11H2,1-6H3
InChIKeyGZURZQFIIQYUQS-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.74
Rot. Bonds9

About methyl 8-tert-butylperoxy-2,4-dimethyloctanoate

methyl 8-tert-butylperoxy-2,4-dimethyloctanoate (PubChem CID 14913982) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is methyl 8-tert-butylperoxy-2,4-dimethyloctanoate.

Molecular Properties

Compound Namemethyl 8-tert-butylperoxy-2,4-dimethyloctanoate
PubChem CID14913982
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Namemethyl 8-tert-butylperoxy-2,4-dimethyloctanoate
SMILESCOC(=O)C(C)CC(C)CCCCOOC(C)(C)C
InChIInChI=1S/C15H30O4/c1-12(11-13(2)14(16)17-6)9-7-8-10-18-19-15(3,4)5/h12-13H,7-11H2,1-6H3
InChIKeyGZURZQFIIQYUQS-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
methyl 2,4,8-trimethylundecanoate
CID 560442
6,13-bis(tert-butylperoxy)-4-methyltridecanoic acid
CID 174996100
methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
methyl 4-amino-2-methyl-4-phosphanylbutanoate
CID 134574134
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 105492435
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 2,6,10-trimethyltridecanoate
CID 560276
CID 58391087
CID 58391087

Frequently Asked Questions

What is the IUPAC name of methyl 8-tert-butylperoxy-2,4-dimethyloctanoate?
The IUPAC name of methyl 8-tert-butylperoxy-2,4-dimethyloctanoate (CID 14913982) is methyl 8-tert-butylperoxy-2,4-dimethyloctanoate.
What is the SMILES notation for methyl 8-tert-butylperoxy-2,4-dimethyloctanoate?
The canonical SMILES for methyl 8-tert-butylperoxy-2,4-dimethyloctanoate is COC(=O)C(C)CC(C)CCCCOOC(C)(C)C.
What is the InChIKey of methyl 8-tert-butylperoxy-2,4-dimethyloctanoate?
The InChIKey is GZURZQFIIQYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-12(11-13(2)14(16)17-6)9-7-8-10-18-19-15(3,4)5/h12-13H,7-11H2,1-6H3.
What are the key properties of methyl 8-tert-butylperoxy-2,4-dimethyloctanoate?
methyl 8-tert-butylperoxy-2,4-dimethyloctanoate has a molecular weight of 274.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-tert-butylperoxy-2,4-dimethyloctanoate is sourced from PubChem (CID 14913982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).