chempirical

trans-4-Pentylcyclohexanecarboxylic acid

C12H22O2CAS 38289-29-1198.31 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C12H22O2
Molar mass
198.31 g/mol
Exact mass
198.1620 Da
logP
3.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5
Stereocentres
r, sin SMILES atom order

Identifiers

CAS number
38289-29-1
SMILES
CCCCC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey
RVLAXPQGTRTHEV-XYPYZODXNA-N
InChI
InChI=1/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11-

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Names and synonyms

7 names
  • Cyclohexanecarboxylic acid, 4-pentyl-, trans-
  • trans-4-Pentylcyclohexane-1-carboxylic acid
  • trans-4-n-Pentylcyclohexanecarboxylic acid
  • ZLI 1153
  • trans-4-Amylcyclohexanecarboxylic acid
  • 4-trans-Pentyl-1-cyclohexanecarboxylic acid
  • trans-4-Pentylcyclohexylcarboxylic acid

Work with trans-4-Pentylcyclohexanecarboxylic 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

(Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-33-190 % similar Buciclic acid38289-28-089 % similar 2-Hexyldecanoic acid25354-97-676 % similar (Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-32-069 % similar Valproic acid99-66-162 % similar Rhodium(III) 2-ethylhexanoate20845-92-562 % similar 2-Hexadecylpropanedioic acid4371-64-659 % similar 2-Methylheptanoic acid1188-02-958 % similar

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

Same formula

Methyl 10-undecenoate111-81-9 4,7-Dimethyl-5-decyn-4,7-diol126-87-4 Citronellyl acetate150-84-5 Menthyl acetate16409-45-3 ε-Dodecalactone16429-21-3 1-Octen-3-yl butyrate16491-54-6 [1,1′-Bicyclohexyl]-4,4′-diol20601-38-1 γ-Dodecalactone2305-05-7

Elsewhere

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