2-butylperoxybut-2-enedioic acid

C8H12O6 — CID 54529508

IUPAC2-butylperoxybut-2-enedioic acid
SMILESCCCCOOC(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4-13-14-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyYVMUMYXYDAVFSO-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.79
Rot. Bonds7

About 2-butylperoxybut-2-enedioic acid

2-butylperoxybut-2-enedioic acid (PubChem CID 54529508) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-butylperoxybut-2-enedioic acid.

Molecular Properties

Compound Name2-butylperoxybut-2-enedioic acid
PubChem CID54529508
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-butylperoxybut-2-enedioic acid
SMILESCCCCOOC(=CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-3-4-13-14-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyYVMUMYXYDAVFSO-UHFFFAOYSA-N
XLogP0.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

2-prop-2-enylperoxybut-2-enedioic acid
CID 173197280
2-nonylperoxy-2-oxoacetic acid
CID 175494267
2-butoxybut-2-enoic acid
CID 174830765
2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
dibutyl butanediperoxoate
CID 154146674
1-butylperoxybutane;hydrogen peroxide
CID 162033267
3-butylperoxy-3-oxopropanoic acid
CID 87528892
bis(butylperoxy) carbonate
CID 87894849
8-butylperoxy-8-oxooctanoic acid
CID 87528775
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
butyl 3-hydroxybut-2-enoate
CID 86173564
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725

Frequently Asked Questions

What is the IUPAC name of 2-butylperoxybut-2-enedioic acid?
The IUPAC name of 2-butylperoxybut-2-enedioic acid (CID 54529508) is 2-butylperoxybut-2-enedioic acid.
What is the SMILES notation for 2-butylperoxybut-2-enedioic acid?
The canonical SMILES for 2-butylperoxybut-2-enedioic acid is CCCCOOC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-butylperoxybut-2-enedioic acid?
The InChIKey is YVMUMYXYDAVFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-3-4-13-14-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-butylperoxybut-2-enedioic acid?
2-butylperoxybut-2-enedioic acid has a molecular weight of 204.18 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylperoxybut-2-enedioic acid is sourced from PubChem (CID 54529508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).