(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid

C12H12O6 — CID 57390741

IUPAC(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+
InChIKeyGRXZRSFMMJBTSZ-XBXARRHUSA-N
MW252.22 g/mol
LogP1.13
Rot. Bonds4

About (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid

(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid (PubChem CID 57390741) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
PubChem CID57390741
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+
InChIKeyGRXZRSFMMJBTSZ-XBXARRHUSA-N
XLogP1.13
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid (CID 57390741) is (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid is COC(=O)C/C(=C\c1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid?
The InChIKey is GRXZRSFMMJBTSZ-XBXARRHUSA-N. The full InChI is InChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+.
What are the key properties of (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid?
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 57390741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).