2-butylperoxy-3-methylidenebutanedioic acid

C9H14O6 — CID 19387422

IUPAC2-butylperoxy-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(OOCCCC)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-4-5-14-15-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJFLMNNMLVKMPDE-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.83
Rot. Bonds8

About 2-butylperoxy-3-methylidenebutanedioic acid

2-butylperoxy-3-methylidenebutanedioic acid (PubChem CID 19387422) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-butylperoxy-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-butylperoxy-3-methylidenebutanedioic acid
PubChem CID19387422
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-butylperoxy-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(OOCCCC)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-4-5-14-15-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJFLMNNMLVKMPDE-UHFFFAOYSA-N
XLogP0.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
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'}

Analyze 2-butylperoxy-3-methylidenebutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(butylperoxy) carbonate
CID 87894849
1-butylperoxybutane;hydrogen peroxide
CID 162033267
2-methylidene-3-pentyloctanoic acid
CID 87510029
bis(1-butylperoxyprop-2-enyl) carbonate
CID 87756417
2-dibutoxysilylprop-2-enoic acid
CID 175359533
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-nonylperoxy-2-oxoacetic acid
CID 175494267
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
2-butylperoxypropane-1,3-diol
CID 87926197
dibutyl butanediperoxoate
CID 154146674
2-butylperoxybut-2-enedioic acid
CID 54529508
8-butylperoxy-8-oxooctanoic acid
CID 87528775

Frequently Asked Questions

What is the IUPAC name of 2-butylperoxy-3-methylidenebutanedioic acid?
The IUPAC name of 2-butylperoxy-3-methylidenebutanedioic acid (CID 19387422) is 2-butylperoxy-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-butylperoxy-3-methylidenebutanedioic acid?
The canonical SMILES for 2-butylperoxy-3-methylidenebutanedioic acid is C=C(C(=O)O)C(OOCCCC)C(=O)O.
What is the InChIKey of 2-butylperoxy-3-methylidenebutanedioic acid?
The InChIKey is JFLMNNMLVKMPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-4-5-14-15-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-butylperoxy-3-methylidenebutanedioic acid?
2-butylperoxy-3-methylidenebutanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylperoxy-3-methylidenebutanedioic acid is sourced from PubChem (CID 19387422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).