prop-2-eneperoxoic acid;prop-2-enoic acid

C6H8O5 — CID 18459501

IUPACprop-2-eneperoxoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OO
InChIInChI=1S/C3H4O3.C3H4O2/c1-2-3(4)6-5;1-2-3(4)5/h2,5H,1H2;2H,1H2,(H,4,5)
InChIKeyPBGQLEYZVZPUGG-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.45
Rot. Bonds2

About prop-2-eneperoxoic acid;prop-2-enoic acid

prop-2-eneperoxoic acid;prop-2-enoic acid (PubChem CID 18459501) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is prop-2-eneperoxoic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameprop-2-eneperoxoic acid;prop-2-enoic acid
PubChem CID18459501
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Nameprop-2-eneperoxoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OO
InChIInChI=1S/C3H4O3.C3H4O2/c1-2-3(4)6-5;1-2-3(4)5/h2,5H,1H2;2H,1H2,(H,4,5)
InChIKeyPBGQLEYZVZPUGG-UHFFFAOYSA-N
XLogP0.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-hydroxyprop-2-enoic acid;prop-2-eneperoxoic acid
CID 161085591
prop-2-enoic acid;pentahydrobromide
CID 172798031
prop-2-enoic acid;hydrochloride
CID 22354205
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
bis(prop-2-enoic acid);hydrochloride
CID 88811054
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611
Acrylic acid potassium salt
CID 87124626
phthalic acid;prop-2-eneperoxoic acid
CID 159200094

Frequently Asked Questions

What is the IUPAC name of prop-2-eneperoxoic acid;prop-2-enoic acid?
The IUPAC name of prop-2-eneperoxoic acid;prop-2-enoic acid (CID 18459501) is prop-2-eneperoxoic acid;prop-2-enoic acid.
What is the SMILES notation for prop-2-eneperoxoic acid;prop-2-enoic acid?
The canonical SMILES for prop-2-eneperoxoic acid;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OO.
What is the InChIKey of prop-2-eneperoxoic acid;prop-2-enoic acid?
The InChIKey is PBGQLEYZVZPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.C3H4O2/c1-2-3(4)6-5;1-2-3(4)5/h2,5H,1H2;2H,1H2,(H,4,5).
What are the key properties of prop-2-eneperoxoic acid;prop-2-enoic acid?
prop-2-eneperoxoic acid;prop-2-enoic acid has a molecular weight of 160.12 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-eneperoxoic acid;prop-2-enoic acid is sourced from PubChem (CID 18459501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).