4-hydroperoxybut-2-enoic acid

C4H6O4 — CID 54116733

IUPAC4-hydroperoxybut-2-enoic acid
SMILESO=C(O)C=CCOO
InChIInChI=1S/C4H6O4/c5-4(6)2-1-3-8-7/h1-2,7H,3H2,(H,5,6)
InChIKeyNKVQBUXLNILTGI-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.12
Rot. Bonds3

About 4-hydroperoxybut-2-enoic acid

4-hydroperoxybut-2-enoic acid (PubChem CID 54116733) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 4-hydroperoxybut-2-enoic acid.

Molecular Properties

Compound Name4-hydroperoxybut-2-enoic acid
PubChem CID54116733
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name4-hydroperoxybut-2-enoic acid
SMILESO=C(O)C=CCOO
InChIInChI=1S/C4H6O4/c5-4(6)2-1-3-8-7/h1-2,7H,3H2,(H,5,6)
InChIKeyNKVQBUXLNILTGI-UHFFFAOYSA-N
XLogP0.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-4-(fluoromethoxy)but-2-enoic acid
CID 140934870
hepta-2,5-dienedioic acid
CID 74058962
4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
CID 161121292
4-[amino(hydroxy)phosphinothioyl]oxybut-2-enoic acid
CID 173247220
acetic acid;3-hydroperoxyprop-1-ene
CID 174162308
4-cyclobutyloxybut-2-enoic acid
CID 76940507
4-but-3-enoyloxybut-2-enoic acid
CID 123546814
(E)-pent-2-enoic acid
CID 638122
pent-2-enedioic acid
CID 87399612
(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
CID 162455178
4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 85272131
(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoic acid
CID 87108753

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxybut-2-enoic acid?
The IUPAC name of 4-hydroperoxybut-2-enoic acid (CID 54116733) is 4-hydroperoxybut-2-enoic acid.
What is the SMILES notation for 4-hydroperoxybut-2-enoic acid?
The canonical SMILES for 4-hydroperoxybut-2-enoic acid is O=C(O)C=CCOO.
What is the InChIKey of 4-hydroperoxybut-2-enoic acid?
The InChIKey is NKVQBUXLNILTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c5-4(6)2-1-3-8-7/h1-2,7H,3H2,(H,5,6).
What are the key properties of 4-hydroperoxybut-2-enoic acid?
4-hydroperoxybut-2-enoic acid has a molecular weight of 118.09 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxybut-2-enoic acid is sourced from PubChem (CID 54116733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).