3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate

C9H7O4- — CID 139243421

IUPAC3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate
SMILESO=C(O)/C=C/c1cc([O-])cc(O)c1
InChIInChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/p-1/b2-1+
InChIKeyMFFCZSWTQMCKFP-OWOJBTEDSA-M
MW179.15 g/mol
LogP0.56
Rot. Bonds2

About 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate

3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate (PubChem CID 139243421) has the molecular formula C9H7O4- and a molecular weight of 179.15 g/mol. Its IUPAC name is 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate.

Molecular Properties

Compound Name3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate
PubChem CID139243421
Molecular FormulaC9H7O4-
Molecular Weight179.15 g/mol
Exact Mass179.03
IUPAC Name3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate
SMILESO=C(O)/C=C/c1cc([O-])cc(O)c1
InChIInChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/p-1/b2-1+
InChIKeyMFFCZSWTQMCKFP-OWOJBTEDSA-M
XLogP0.56
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate?
The IUPAC name of 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate (CID 139243421) is 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate.
What is the SMILES notation for 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate?
The canonical SMILES for 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate is O=C(O)/C=C/c1cc([O-])cc(O)c1.
What is the InChIKey of 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate?
The InChIKey is MFFCZSWTQMCKFP-OWOJBTEDSA-M. The full InChI is InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/p-1/b2-1+.
What are the key properties of 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate?
3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate has a molecular weight of 179.15 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxyethenyl]-5-hydroxyphenolate is sourced from PubChem (CID 139243421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).