(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid

C13H12O7 — CID 141075910

IUPAC(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)Oc1ccccc1O
InChIInChI=1S/C13H12O7/c1-8(6-11(15)16)13(18)19-7-12(17)20-10-5-3-2-4-9(10)14/h2-6,14H,7H2,1H3,(H,15,16)/b8-6+
InChIKeyVVDKBRVHXORYSU-SOFGYWHQSA-N
MW280.23 g/mol
LogP0.87
Rot. Bonds5

About (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid

(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 141075910) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID141075910
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)Oc1ccccc1O
InChIInChI=1S/C13H12O7/c1-8(6-11(15)16)13(18)19-7-12(17)20-10-5-3-2-4-9(10)14/h2-6,14H,7H2,1H3,(H,15,16)/b8-6+
InChIKeyVVDKBRVHXORYSU-SOFGYWHQSA-N
XLogP0.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid (CID 141075910) is (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCC(=O)Oc1ccccc1O.
What is the InChIKey of (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is VVDKBRVHXORYSU-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H12O7/c1-8(6-11(15)16)13(18)19-7-12(17)20-10-5-3-2-4-9(10)14/h2-6,14H,7H2,1H3,(H,15,16)/b8-6+.
What are the key properties of (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 280.23 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 141075910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).