2-chloro-2-(4-pentylcyclohexyl)acetic acid

C13H23ClO2 — CID 57228925

IUPAC2-chloro-2-(4-pentylcyclohexyl)acetic acid
SMILESCCCCCC1CCC(C(Cl)C(=O)O)CC1
InChIInChI=1S/C13H23ClO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyFXBSTLDXGAEMIT-UHFFFAOYSA-N
MW246.78 g/mol
LogP4.07
Rot. Bonds6

About 2-chloro-2-(4-pentylcyclohexyl)acetic acid

2-chloro-2-(4-pentylcyclohexyl)acetic acid (PubChem CID 57228925) has the molecular formula C13H23ClO2 and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-chloro-2-(4-pentylcyclohexyl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-pentylcyclohexyl)acetic acid
PubChem CID57228925
Molecular FormulaC13H23ClO2
Molecular Weight246.78 g/mol
Exact Mass246.14
IUPAC Name2-chloro-2-(4-pentylcyclohexyl)acetic acid
SMILESCCCCCC1CCC(C(Cl)C(=O)O)CC1
InChIInChI=1S/C13H23ClO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyFXBSTLDXGAEMIT-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 54.07
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

hexane;pentylcyclopropane
CID 159592467
2-[(4-pentylcyclohexyl)amino]propanoic acid
CID 174627181
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
1-cyclopropyltritriacontan-16-one
CID 175774225
1-(4-pentylcyclohexyl)ethanone
CID 13278013
carbonyl dichloride;pentylcyclohexane
CID 19977556
2-tert-butyl-5-hydroxy-2-methyl-5-(4-pentylcyclohexyl)pentanoic acid
CID 69082390
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-pentylcyclohexyl)acetic acid?
The IUPAC name of 2-chloro-2-(4-pentylcyclohexyl)acetic acid (CID 57228925) is 2-chloro-2-(4-pentylcyclohexyl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-pentylcyclohexyl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-pentylcyclohexyl)acetic acid is CCCCCC1CCC(C(Cl)C(=O)O)CC1.
What is the InChIKey of 2-chloro-2-(4-pentylcyclohexyl)acetic acid?
The InChIKey is FXBSTLDXGAEMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO2/c1-2-3-4-5-10-6-8-11(9-7-10)12(14)13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-chloro-2-(4-pentylcyclohexyl)acetic acid?
2-chloro-2-(4-pentylcyclohexyl)acetic acid has a molecular weight of 246.78 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-pentylcyclohexyl)acetic acid is sourced from PubChem (CID 57228925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).