chempirical

2,5-Cyclohexadiene-1-carboxylic acid

C7H8O2CAS 4794-04-1124.14 g/mol

Open in Covalent MOL file
OOH
AlkeneCarboxylic acid

Properties

Molecular formula
C7H8O2
Molar mass
124.14 g/mol
Exact mass
124.0524 Da
logP
1.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
4794-04-1
SMILES
C1C=CC(C=C1)C(=O)O
InChIKey
SITZRXZBFQSDJO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2-6H,1H2,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Cyclohexa-2,5-diene-1-carboxylic acid
  • Cyclohexa-2,5-dienecarboxylic acid
  • 1,4-Dihydrobenzoicacid
  • 1,4-Dihydro-benzoesaure
  • Cyclohexa-2,5-dienecarboxylicacid
  • 2,5-Cyclohexadiene carboxylic acid

Work with 2,5-Cyclohexadiene-1-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rel-(1R,2S)-4-cyclohexene-1,2-dicarboxylic acid2305-26-246 % similar 3,4-Dehydro-L-proline4043-88-343 % similar 5-Norbornene-2-endo,3-exo-dicarboxylic acid1200-88-043 % similar 5-Norbornene-2,3-dicarboxylic acid3813-52-343 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-740 % similar (±)-trans-1,2-Cyclobutanedicarboxylic acid1124-13-640 % similar 1,4-Cyclohexanedicarboxylic acid619-81-840 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Dimethyl-γ-pyrone1004-36-0 2-Acetyl-5-methylfuran1193-79-9 3-Methoxyphenol150-19-6 4-Methoxyphenol150-76-5 5-Ethyl-2-furaldehyde23074-10-4 (3Ar,6as)-3,3A,6,6A-tetrahydro-2H-cyclopenta[B]furan-2-one43119-28-4 4-Methylcatechol452-86-8 3-Methylcatechol488-17-5

Elsewhere

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