4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid

C22H39ClO2 — CID 57142273

IUPAC4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCC1CCC(C2(C(=O)O)CCC(Cl)CC2)CC1
InChIInChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(21(24)25)16-14-20(23)15-17-22/h18-20H,2-17H2,1H3,(H,24,25)
InChIKeyXIGZMUYTNIMMIM-UHFFFAOYSA-N
MW371.01 g/mol
LogP7.19
Rot. Bonds10

About 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid

4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 57142273) has the molecular formula C22H39ClO2 and a molecular weight of 371.01 g/mol. Its IUPAC name is 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID57142273
Molecular FormulaC22H39ClO2
Molecular Weight371.01 g/mol
Exact Mass370.26
IUPAC Name4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCC1CCC(C2(C(=O)O)CCC(Cl)CC2)CC1
InChIInChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(21(24)25)16-14-20(23)15-17-22/h18-20H,2-17H2,1H3,(H,24,25)
InChIKeyXIGZMUYTNIMMIM-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
1-(4-heptylcyclohexyl)-4-pyrrolidin-1-ylcyclohexane-1-carboxylic acid
CID 57220084
4-butyl-1-cycloheptylcyclohexane-1-carboxylic acid
CID 82929194
4-(2-fluorophenyl)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67676280
4-propoxy-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57180748
1-cyclopentyl-4-propylcyclohexane-1-carboxylic acid
CID 79428277
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
CID 79424913
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid (CID 57142273) is 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid is CCCCCCCCCC1CCC(C2(C(=O)O)CCC(Cl)CC2)CC1.
What is the InChIKey of 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is XIGZMUYTNIMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22(21(24)25)16-14-20(23)15-17-22/h18-20H,2-17H2,1H3,(H,24,25).
What are the key properties of 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid?
4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 371.01 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-nonylcyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57142273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).