methyl 4-methylpentaneperoxoate

C7H14O3 — CID 89052097

IUPACmethyl 4-methylpentaneperoxoate
SMILESCOOC(=O)CCC(C)C
InChIInChI=1S/C7H14O3/c1-6(2)4-5-7(8)10-9-3/h6H,4-5H2,1-3H3
InChIKeyYMSQIKCMBATCKY-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-methylpentaneperoxoate

methyl 4-methylpentaneperoxoate (PubChem CID 89052097) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is methyl 4-methylpentaneperoxoate.

Molecular Properties

Compound Namemethyl 4-methylpentaneperoxoate
PubChem CID89052097
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namemethyl 4-methylpentaneperoxoate
SMILESCOOC(=O)CCC(C)C
InChIInChI=1S/C7H14O3/c1-6(2)4-5-7(8)10-9-3/h6H,4-5H2,1-3H3
InChIKeyYMSQIKCMBATCKY-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylpentaneperoxoate?
The IUPAC name of methyl 4-methylpentaneperoxoate (CID 89052097) is methyl 4-methylpentaneperoxoate.
What is the SMILES notation for methyl 4-methylpentaneperoxoate?
The canonical SMILES for methyl 4-methylpentaneperoxoate is COOC(=O)CCC(C)C.
What is the InChIKey of methyl 4-methylpentaneperoxoate?
The InChIKey is YMSQIKCMBATCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6(2)4-5-7(8)10-9-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-methylpentaneperoxoate?
methyl 4-methylpentaneperoxoate has a molecular weight of 146.19 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylpentaneperoxoate is sourced from PubChem (CID 89052097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).