1,2,2-trihydroxyethenyl prop-2-enoate

C5H6O5 — CID 140527484

IUPAC1,2,2-trihydroxyethenyl prop-2-enoate
SMILESC=CC(=O)OC(O)=C(O)O
InChIInChI=1S/C5H6O5/c1-2-3(6)10-5(9)4(7)8/h2,7-9H,1H2
InChIKeyFSAATRPUICFCPH-UHFFFAOYSA-N
MW146.10 g/mol
LogP0.52
Rot. Bonds2

About 1,2,2-trihydroxyethenyl prop-2-enoate

1,2,2-trihydroxyethenyl prop-2-enoate (PubChem CID 140527484) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is 1,2,2-trihydroxyethenyl prop-2-enoate.

Molecular Properties

Compound Name1,2,2-trihydroxyethenyl prop-2-enoate
PubChem CID140527484
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Name1,2,2-trihydroxyethenyl prop-2-enoate
SMILESC=CC(=O)OC(O)=C(O)O
InChIInChI=1S/C5H6O5/c1-2-3(6)10-5(9)4(7)8/h2,7-9H,1H2
InChIKeyFSAATRPUICFCPH-UHFFFAOYSA-N
XLogP0.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
CID 139618081
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
2-prop-2-enoyloxyprop-2-enoic acid
CID 57160830
acetyl prop-2-enoate;ethene
CID 157340658
2-hydroxyprop-2-enoic acid;prop-2-eneperoxoic acid
CID 161085591
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174719964
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
diprop-2-enoyl pentanedioate
CID 54164041
prop-2-eneperoxoic acid;prop-2-enoic acid
CID 18459501
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
4-prop-2-enoyloxy-4-sulfanylidenebutanoic acid
CID 142739645

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trihydroxyethenyl prop-2-enoate?
The IUPAC name of 1,2,2-trihydroxyethenyl prop-2-enoate (CID 140527484) is 1,2,2-trihydroxyethenyl prop-2-enoate.
What is the SMILES notation for 1,2,2-trihydroxyethenyl prop-2-enoate?
The canonical SMILES for 1,2,2-trihydroxyethenyl prop-2-enoate is C=CC(=O)OC(O)=C(O)O.
What is the InChIKey of 1,2,2-trihydroxyethenyl prop-2-enoate?
The InChIKey is FSAATRPUICFCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-2-3(6)10-5(9)4(7)8/h2,7-9H,1H2.
What are the key properties of 1,2,2-trihydroxyethenyl prop-2-enoate?
1,2,2-trihydroxyethenyl prop-2-enoate has a molecular weight of 146.10 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trihydroxyethenyl prop-2-enoate is sourced from PubChem (CID 140527484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).