4-[(E)-2-carboxyethenyl]phenolate

C9H7O3- — CID 54708745

IUPAC4-[(E)-2-carboxyethenyl]phenolate
SMILESO=C(O)/C=C/c1ccc([O-])cc1
InChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+
InChIKeyNGSWKAQJJWESNS-ZZXKWVIFSA-M
MW163.15 g/mol
LogP0.86
Rot. Bonds2

About 4-[(E)-2-carboxyethenyl]phenolate

4-[(E)-2-carboxyethenyl]phenolate (PubChem CID 54708745) has the molecular formula C9H7O3- and a molecular weight of 163.15 g/mol. Its IUPAC name is 4-[(E)-2-carboxyethenyl]phenolate.

Molecular Properties

Compound Name4-[(E)-2-carboxyethenyl]phenolate
PubChem CID54708745
Molecular FormulaC9H7O3-
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name4-[(E)-2-carboxyethenyl]phenolate
SMILESO=C(O)/C=C/c1ccc([O-])cc1
InChIInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+
InChIKeyNGSWKAQJJWESNS-ZZXKWVIFSA-M
XLogP0.86
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(E)-2-carboxyethenyl]phenolate?
The IUPAC name of 4-[(E)-2-carboxyethenyl]phenolate (CID 54708745) is 4-[(E)-2-carboxyethenyl]phenolate.
What is the SMILES notation for 4-[(E)-2-carboxyethenyl]phenolate?
The canonical SMILES for 4-[(E)-2-carboxyethenyl]phenolate is O=C(O)/C=C/c1ccc([O-])cc1.
What is the InChIKey of 4-[(E)-2-carboxyethenyl]phenolate?
The InChIKey is NGSWKAQJJWESNS-ZZXKWVIFSA-M. The full InChI is InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+.
What are the key properties of 4-[(E)-2-carboxyethenyl]phenolate?
4-[(E)-2-carboxyethenyl]phenolate has a molecular weight of 163.15 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-carboxyethenyl]phenolate is sourced from PubChem (CID 54708745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).