2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate

C12H9O5- — CID 54675849

IUPAC2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate
SMILESO=C(O)C(=O)C=CC=C(O)c1ccccc1[O-]
InChIInChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13-14H,(H,16,17)/p-1
InChIKeyHNVBUXTUHPMTRW-UHFFFAOYSA-M
MW233.20 g/mol
LogP0.87
Rot. Bonds4

About 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate

2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate (PubChem CID 54675849) has the molecular formula C12H9O5- and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate.

Molecular Properties

Compound Name2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate
PubChem CID54675849
Molecular FormulaC12H9O5-
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate
SMILESO=C(O)C(=O)C=CC=C(O)c1ccccc1[O-]
InChIInChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13-14H,(H,16,17)/p-1
InChIKeyHNVBUXTUHPMTRW-UHFFFAOYSA-M
XLogP0.87
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate?
The IUPAC name of 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate (CID 54675849) is 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate.
What is the SMILES notation for 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate?
The canonical SMILES for 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate is O=C(O)C(=O)C=CC=C(O)c1ccccc1[O-].
What is the InChIKey of 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate?
The InChIKey is HNVBUXTUHPMTRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13-14H,(H,16,17)/p-1.
What are the key properties of 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate?
2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate has a molecular weight of 233.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-1-hydroxy-5-oxopenta-1,3-dienyl)phenolate is sourced from PubChem (CID 54675849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).