[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate

C12H18O7 — CID 174928677

IUPAC[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)COOC(=O)CC(C)=O
InChIInChI=1S/C12H18O7/c1-8(6-17-11(15)4-9(2)13)7-18-19-12(16)5-10(3)14/h8H,4-7H2,1-3H3
InChIKeyPGMSETKMMMBWLE-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.60
Rot. Bonds9

About [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate

[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate (PubChem CID 174928677) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
PubChem CID174928677
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)COOC(=O)CC(C)=O
InChIInChI=1S/C12H18O7/c1-8(6-17-11(15)4-9(2)13)7-18-19-12(16)5-10(3)14/h8H,4-7H2,1-3H3
InChIKeyPGMSETKMMMBWLE-UHFFFAOYSA-N
XLogP0.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[2-methyl-3-(3-oxobutanoyloxy)propoxy]ethyl-(3-oxobutanoylperoxy)phosphinic acid
CID 174984234
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
bis(propan-2-yl 3-oxobutaneperoxoate);titanium
CID 87089765
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate?
The IUPAC name of [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate (CID 174928677) is [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate.
What is the SMILES notation for [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate?
The canonical SMILES for [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate is CC(=O)CC(=O)OCC(C)COOC(=O)CC(C)=O.
What is the InChIKey of [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate?
The InChIKey is PGMSETKMMMBWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-8(6-17-11(15)4-9(2)13)7-18-19-12(16)5-10(3)14/h8H,4-7H2,1-3H3.
What are the key properties of [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate?
[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate has a molecular weight of 274.27 g/mol, XLogP of 0.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate is sourced from PubChem (CID 174928677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).