cyclohexatrienecarboxylic acid

C7H5O2+ — CID 59055872

IUPACcyclohexatrienecarboxylic acid
SMILESO=C(O)C1=CC=[C+]C=C1
InChIInChI=1S/C7H4O2/c8-7(9)6-4-2-1-3-5-6/h2-5H/p+1
InChIKeyHRUNRSIXYJDRNW-UHFFFAOYSA-O
MW121.11 g/mol
LogP0.93
Rot. Bonds1

About cyclohexatrienecarboxylic acid

cyclohexatrienecarboxylic acid (PubChem CID 59055872) has the molecular formula C7H5O2+ and a molecular weight of 121.11 g/mol. Its IUPAC name is cyclohexatrienecarboxylic acid.

Molecular Properties

Compound Namecyclohexatrienecarboxylic acid
PubChem CID59055872
Molecular FormulaC7H5O2+
Molecular Weight121.11 g/mol
Exact Mass121.03
IUPAC Namecyclohexatrienecarboxylic acid
SMILESO=C(O)C1=CC=[C+]C=C1
InChIInChI=1S/C7H4O2/c8-7(9)6-4-2-1-3-5-6/h2-5H/p+1
InChIKeyHRUNRSIXYJDRNW-UHFFFAOYSA-O
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.11
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexatrienyloxy)benzoic acid
CID 58156441
cyclohepta-1,3,4,6-tetraene-1-carboxylic acid
CID 176522235
4-(cyclohexatrienylmethyl)cyclohexan-1-one
CID 135037622
[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate
CID 164775038
bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene-3-carboxylic acid
CID 12564651
1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid
CID 175994525
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
(3E)-3-(cyanomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242648
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
1H-azepine-3-carboxylic acid;hydroiodide
CID 139782631
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
2-(cyclohexatrienyl)-1,3-thiazole-4-carboxylic acid
CID 59438315

Frequently Asked Questions

What is the IUPAC name of cyclohexatrienecarboxylic acid?
The IUPAC name of cyclohexatrienecarboxylic acid (CID 59055872) is cyclohexatrienecarboxylic acid.
What is the SMILES notation for cyclohexatrienecarboxylic acid?
The canonical SMILES for cyclohexatrienecarboxylic acid is O=C(O)C1=CC=[C+]C=C1.
What is the InChIKey of cyclohexatrienecarboxylic acid?
The InChIKey is HRUNRSIXYJDRNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4O2/c8-7(9)6-4-2-1-3-5-6/h2-5H/p+1.
What are the key properties of cyclohexatrienecarboxylic acid?
cyclohexatrienecarboxylic acid has a molecular weight of 121.11 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexatrienecarboxylic acid is sourced from PubChem (CID 59055872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).