methyl 2-methylidene-4-methylperoxybutanoate

C7H12O4 — CID 59930840

IUPACmethyl 2-methylidene-4-methylperoxybutanoate
SMILESC=C(CCOOC)C(=O)OC
InChIInChI=1S/C7H12O4/c1-6(7(8)9-2)4-5-11-10-3/h1,4-5H2,2-3H3
InChIKeyHLOWKPNBKHZUOH-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.68
Rot. Bonds5

About methyl 2-methylidene-4-methylperoxybutanoate

methyl 2-methylidene-4-methylperoxybutanoate (PubChem CID 59930840) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 2-methylidene-4-methylperoxybutanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-methylperoxybutanoate
PubChem CID59930840
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 2-methylidene-4-methylperoxybutanoate
SMILESC=C(CCOOC)C(=O)OC
InChIInChI=1S/C7H12O4/c1-6(7(8)9-2)4-5-11-10-3/h1,4-5H2,2-3H3
InChIKeyHLOWKPNBKHZUOH-UHFFFAOYSA-N
XLogP0.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 7-methoxy-2-methylideneheptanoate
CID 20669689
methyl 2-methylidenehex-5-enoate
CID 12706152
hydron;methyl 2-methylidenebutanoate
CID 174760127
4-methylperoxybutan-2-one
CID 20686661
methyl 5-ethenoxy-2-methylidenepentanoate
CID 23505086
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
dimethyl 2-methylidene-5-oxoheptanedioate
CID 146643852
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
4-methylperoxybut-1-en-2-amine
CID 89269322
methyl 2-methylidene-6-phosphonooxyhexanoate
CID 58340254
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-methylperoxybutanoate?
The IUPAC name of methyl 2-methylidene-4-methylperoxybutanoate (CID 59930840) is methyl 2-methylidene-4-methylperoxybutanoate.
What is the SMILES notation for methyl 2-methylidene-4-methylperoxybutanoate?
The canonical SMILES for methyl 2-methylidene-4-methylperoxybutanoate is C=C(CCOOC)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-methylperoxybutanoate?
The InChIKey is HLOWKPNBKHZUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(7(8)9-2)4-5-11-10-3/h1,4-5H2,2-3H3.
What are the key properties of methyl 2-methylidene-4-methylperoxybutanoate?
methyl 2-methylidene-4-methylperoxybutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-methylperoxybutanoate is sourced from PubChem (CID 59930840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).