2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid

C10H8O6 — CID 45093805

IUPAC2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C10H8O6/c11-6-2-1-5(8(12)4-6)3-7(9(13)14)10(15)16/h1-4,11-12H,(H,13,14)(H,15,16)
InChIKeyYEBVKVWWFIGSOZ-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.65
Rot. Bonds3

About 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid

2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid (PubChem CID 45093805) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid
PubChem CID45093805
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C10H8O6/c11-6-2-1-5(8(12)4-6)3-7(9(13)14)10(15)16/h1-4,11-12H,(H,13,14)(H,15,16)
InChIKeyYEBVKVWWFIGSOZ-UHFFFAOYSA-N
XLogP0.65
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dihydroxyphenyl)-2-methylprop-2-enoic acid
CID 18785337
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(Z)-2-(4-chlorophenyl)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 83955311
4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
CID 154312775
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
4-ethenylbenzene-1,3-diol
CID 10374511
(Z)-2-carbamoyl-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 170873745
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
N-[(E)-1-(2,4-dihydroxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 7137566
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
4-[(E)-hydroxyiminomethyl]benzene-1,3-diol
CID 135408746

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid (CID 45093805) is 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid is O=C(O)C(=Cc1ccc(O)cc1O)C(=O)O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid?
The InChIKey is YEBVKVWWFIGSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-6-2-1-5(8(12)4-6)3-7(9(13)14)10(15)16/h1-4,11-12H,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid?
2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid has a molecular weight of 224.17 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid is sourced from PubChem (CID 45093805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).