2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

C13H12O8 — CID 101109349

IUPAC2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILESO=C(/C=C/c1ccccc1O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C13H12O8/c14-8-4-2-1-3-7(8)5-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-5+
InChIKeyNTXHSVLZOUCPQR-AATRIKPKSA-N
MW296.23 g/mol
LogP-0.15
Rot. Bonds6

About 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid

2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid (PubChem CID 101109349) has the molecular formula C13H12O8 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
PubChem CID101109349
Molecular FormulaC13H12O8
Molecular Weight296.23 g/mol
Exact Mass296.05
IUPAC Name2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILESO=C(/C=C/c1ccccc1O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C13H12O8/c14-8-4-2-1-3-7(8)5-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-5+
InChIKeyNTXHSVLZOUCPQR-AATRIKPKSA-N
XLogP-0.15
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The IUPAC name of 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid (CID 101109349) is 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The canonical SMILES for 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid is O=C(/C=C/c1ccccc1O)OC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
The InChIKey is NTXHSVLZOUCPQR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12O8/c14-8-4-2-1-3-7(8)5-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid?
2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid has a molecular weight of 296.23 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid is sourced from PubChem (CID 101109349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).