methyl 4-amino-4-methyl-7-methylperoxyheptanoate

C10H21NO4 — CID 20713606

IUPACmethyl 4-amino-4-methyl-7-methylperoxyheptanoate
SMILESCOOCCCC(C)(N)CCC(=O)OC
InChIInChI=1S/C10H21NO4/c1-10(11,6-4-8-15-14-3)7-5-9(12)13-2/h4-8,11H2,1-3H3
InChIKeyXCJFNXGVCMZSIW-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.02
Rot. Bonds8

About methyl 4-amino-4-methyl-7-methylperoxyheptanoate

methyl 4-amino-4-methyl-7-methylperoxyheptanoate (PubChem CID 20713606) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 4-amino-4-methyl-7-methylperoxyheptanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-methyl-7-methylperoxyheptanoate
PubChem CID20713606
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Namemethyl 4-amino-4-methyl-7-methylperoxyheptanoate
SMILESCOOCCCC(C)(N)CCC(=O)OC
InChIInChI=1S/C10H21NO4/c1-10(11,6-4-8-15-14-3)7-5-9(12)13-2/h4-8,11H2,1-3H3
InChIKeyXCJFNXGVCMZSIW-UHFFFAOYSA-N
XLogP1.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-methyl-7-methylperoxyheptanoate?
The IUPAC name of methyl 4-amino-4-methyl-7-methylperoxyheptanoate (CID 20713606) is methyl 4-amino-4-methyl-7-methylperoxyheptanoate.
What is the SMILES notation for methyl 4-amino-4-methyl-7-methylperoxyheptanoate?
The canonical SMILES for methyl 4-amino-4-methyl-7-methylperoxyheptanoate is COOCCCC(C)(N)CCC(=O)OC.
What is the InChIKey of methyl 4-amino-4-methyl-7-methylperoxyheptanoate?
The InChIKey is XCJFNXGVCMZSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4/c1-10(11,6-4-8-15-14-3)7-5-9(12)13-2/h4-8,11H2,1-3H3.
What are the key properties of methyl 4-amino-4-methyl-7-methylperoxyheptanoate?
methyl 4-amino-4-methyl-7-methylperoxyheptanoate has a molecular weight of 219.28 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-methyl-7-methylperoxyheptanoate is sourced from PubChem (CID 20713606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).