chempirical

4-Heptylbenzoic acid

C14H20O2CAS 38350-87-7220.31 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C14H20O2
Molar mass
220.31 g/mol
Exact mass
220.1463 Da
Melting point
101.5 °C
logP
3.90Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
7

Identifiers

CAS number
38350-87-7
SMILES
CCCCCCCc1ccc(C(=O)O)cc1
InChIKey
VSUKEWPHURLYTK-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)

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Names and synonyms

2 names
  • Benzoic acid, 4-heptyl-
  • p-Heptylbenzoic acid

Work with 4-Heptylbenzoic 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

4-Hexylbenzoic acid21643-38-9100 % similar 4-Octylbenzoic acid3575-31-3100 % similar 4-Pentylbenzoic acid26311-45-597 % similar 4′-Heptylbiphenyl-4-carboxylic acid58573-94-791 % similar 4-(4′-Hexylphenyl)benzoic acid59662-48-591 % similar 4′-Pentyl[1,1′-biphenyl]-4-carboxylic acid59662-47-488 % similar 4-Butylbenzoic acid20651-71-287 % similar 4-Propylbenzoic acid2438-05-374 % similar

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

Same formula

Dimethylbenzylcarbinyl butyrate10094-34-5 1-Adamantyl methacrylate16887-36-8 2,5-Di-tert-butyl-1,4-benzoquinone2460-77-7 2-Methyl-2-adamantyl acrylate249562-06-9 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate2611-00-9 8-Phenyloctanoic acid26547-51-3 4-(Heptyloxy)benzaldehyde27893-41-0 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-9

Elsewhere

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