(Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-carboxylic acid

C₁₈H₃₂O₂CAS 65355-33-1280.45 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₈H₃₂O₂
Molar mass: 280.45 g/mol
Exact mass: 280.2402 Da
logP: 5.26Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 6
Stereocentres: r, s, r, rin SMILES atom order

Identifiers

CAS number

65355-33-1

SMILES

CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1

InChIKey

VRPANQODGRNWRV-GARHLSDINA-N

InChI

InChI=1/C18H32O2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15-,16-,17-

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

Names and synonyms

3 names

[1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-pentyl-, (trans,trans)-
Trans,trans-4-(4-Pentylcyclohexyl)cyclohexanecarboxylic acid
(Trans,trans)-4′-Pentyl-1,1′-bicyclohexyl-4-carboxylic acid

Work with (Trans,trans)-4′-pentyl[1,1′-bicyclohexyl]-4-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

trans-4-Pentylcyclohexanecarboxylic acid38289-29-190 % similar Buciclic acid38289-28-081 % similar (Trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-carboxylic acid65355-32-078 % similar 2-Hexyldecanoic acid25354-97-669 % similar (Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-carboxylic acid84976-67-065 % similar trans-4′-Pentyl[1,1′-bicyclohexyl]-4-one84868-02-058 % similar Rhodium(III) 2-ethylhexanoate20845-92-557 % similar (Trans,trans)-4-pentyl-4′-propyl-1,1′-bicyclohexyl92263-41-756 % similar

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

Same formula

trans-10-cis-12-Octadecadienoic acid2420-56-6 17-Octadecynoic acid34450-18-5 Stearolic acid506-24-1 Linoleic acid60-33-3

Elsewhere

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