(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid

CAS: 65355-33-1 | C18H32O2

Loading 3D structure...

CAS Registry Number: 65355-33-1

Molecular Formula: C18H32O2

Molecular Mass: 280.45 g/mol

(Trans,Trans)-4′-Pentyl[1,1′-Bicyclohexyl]-4-Carboxylic Acid

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

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

trans,trans-4-(4-Pentylcyclohexyl)cyclohexanecarboxylic acid

(trans,trans)-4′-Pentyl-1,1′-bicyclohexyl-4-carboxylic acid

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

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-

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	280.45 g/mol	CAS Common Chemistry
	280.452 g/mol	RDKit
	280.240230264 g/mol	RDKit
Canonical SMILES	O=C(O)C1CCC(CC1)C2CCC(CCCCC)CC2	CAS Common Chemistry
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-	CAS Common Chemistry
InChI Key	InChIKey=VRPANQODGRNWRV-GARHLSDINA-N	CAS Common Chemistry
Name	(trans,trans)-4′-Pentyl[1,1′-bicyclohexyl]-4-carboxylic acid	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	37.3 Å²	RDKit
LogP	5.264100000000005	RDKit
Molar Refractivity	82.67380000000007	RDKit