benzene-1,3-diol;3-oxopropanoic acid

C9H10O5 — CID 138611766

IUPACbenzene-1,3-diol;3-oxopropanoic acid
SMILESO=CCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C3H4O3/c7-5-2-1-3-6(8)4-5;4-2-1-3(5)6/h1-4,7-8H;2H,1H2,(H,5,6)
InChIKeyXZIKAJRCWHTCKP-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.76
Rot. Bonds2

About benzene-1,3-diol;3-oxopropanoic acid

benzene-1,3-diol;3-oxopropanoic acid (PubChem CID 138611766) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is benzene-1,3-diol;3-oxopropanoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;3-oxopropanoic acid
PubChem CID138611766
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namebenzene-1,3-diol;3-oxopropanoic acid
SMILESO=CCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C3H4O3/c7-5-2-1-3-6(8)4-5;4-2-1-3(5)6/h1-4,7-8H;2H,1H2,(H,5,6)
InChIKeyXZIKAJRCWHTCKP-UHFFFAOYSA-N
XLogP0.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;3-oxopropanoic acid?
The IUPAC name of benzene-1,3-diol;3-oxopropanoic acid (CID 138611766) is benzene-1,3-diol;3-oxopropanoic acid.
What is the SMILES notation for benzene-1,3-diol;3-oxopropanoic acid?
The canonical SMILES for benzene-1,3-diol;3-oxopropanoic acid is O=CCC(=O)O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;3-oxopropanoic acid?
The InChIKey is XZIKAJRCWHTCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H4O3/c7-5-2-1-3-6(8)4-5;4-2-1-3(5)6/h1-4,7-8H;2H,1H2,(H,5,6).
What are the key properties of benzene-1,3-diol;3-oxopropanoic acid?
benzene-1,3-diol;3-oxopropanoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;3-oxopropanoic acid is sourced from PubChem (CID 138611766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).