2-prop-2-enylperoxybut-2-enedioic acid

C7H8O6 — CID 173197280

IUPAC2-prop-2-enylperoxybut-2-enedioic acid
SMILESC=CCOOC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3-12-13-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyNEWKAOWKPOJLSI-UHFFFAOYSA-N
MW188.13 g/mol
LogP0.17
Rot. Bonds6

About 2-prop-2-enylperoxybut-2-enedioic acid

2-prop-2-enylperoxybut-2-enedioic acid (PubChem CID 173197280) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 2-prop-2-enylperoxybut-2-enedioic acid.

Molecular Properties

Compound Name2-prop-2-enylperoxybut-2-enedioic acid
PubChem CID173197280
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name2-prop-2-enylperoxybut-2-enedioic acid
SMILESC=CCOOC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3-12-13-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyNEWKAOWKPOJLSI-UHFFFAOYSA-N
XLogP0.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 50.17
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-prop-2-enylperoxyprop-2-enoic acid
CID 118453560
2-butylperoxybut-2-enedioic acid
CID 54529508
(Z)-2-[bis(prop-2-enyl)amino]but-2-enedioic acid
CID 87691672
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
2-prop-2-enoxybut-2-enoic acid
CID 74409051
2-prop-2-enylperoxyacetic acid
CID 87501332
2-(2-ethoxyethoxy)but-2-enedioic acid
CID 173452193
prop-2-enyl 2-methylbut-2-eneperoxoate
CID 174471999
(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
CID 87586983
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
(E)-2-perchloryloxybut-2-enedioic acid
CID 142671444
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylperoxybut-2-enedioic acid?
The IUPAC name of 2-prop-2-enylperoxybut-2-enedioic acid (CID 173197280) is 2-prop-2-enylperoxybut-2-enedioic acid.
What is the SMILES notation for 2-prop-2-enylperoxybut-2-enedioic acid?
The canonical SMILES for 2-prop-2-enylperoxybut-2-enedioic acid is C=CCOOC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-prop-2-enylperoxybut-2-enedioic acid?
The InChIKey is NEWKAOWKPOJLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-2-3-12-13-5(7(10)11)4-6(8)9/h2,4H,1,3H2,(H,8,9)(H,10,11).
What are the key properties of 2-prop-2-enylperoxybut-2-enedioic acid?
2-prop-2-enylperoxybut-2-enedioic acid has a molecular weight of 188.13 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylperoxybut-2-enedioic acid is sourced from PubChem (CID 173197280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).