(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

C10H8O3 — CID 139242660

IUPAC(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C10H8O3/c11-7-6-8-2-1-3-9(5-4-8)10(12)13/h1-7H,(H,12,13)/b8-6+
InChIKeyJIHXGXVCOPFIKT-SOFGYWHQSA-N
MW176.17 g/mol
LogP1.25
Rot. Bonds2

About (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242660) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242660
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C10H8O3/c11-7-6-8-2-1-3-9(5-4-8)10(12)13/h1-7H,(H,12,13)/b8-6+
InChIKeyJIHXGXVCOPFIKT-SOFGYWHQSA-N
XLogP1.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242660) is (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is O=C/C=C1\C=CC=C(C(=O)O)C=C1.
What is the InChIKey of (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is JIHXGXVCOPFIKT-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H8O3/c11-7-6-8-2-1-3-9(5-4-8)10(12)13/h1-7H,(H,12,13)/b8-6+.
What are the key properties of (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2-oxoethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).