4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid

C15H19ClO4 — CID 114451029

IUPAC4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCOc2ccccc2Cl)CC1
InChIInChI=1S/C15H19ClO4/c16-13-3-1-2-4-14(13)20-10-9-19-12-7-5-11(6-8-12)15(17)18/h1-4,11-12H,5-10H2,(H,17,18)
InChIKeyNEKJMBGTFJGMNO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.38
Rot. Bonds6

About 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid

4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451029) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
PubChem CID114451029
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCCOc2ccccc2Cl)CC1
InChIInChI=1S/C15H19ClO4/c16-13-3-1-2-4-14(13)20-10-9-19-12-7-5-11(6-8-12)15(17)18/h1-4,11-12H,5-10H2,(H,17,18)
InChIKeyNEKJMBGTFJGMNO-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclobutyloxyethoxy)benzoic acid
CID 62115794
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
1-[2-(2-chlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372112
trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108811024
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-(2-chlorophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576626
4-but-3-enoxycyclohexane-1-carboxylic acid
CID 114451318

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid (CID 114451029) is 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCCOc2ccccc2Cl)CC1.
What is the InChIKey of 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is NEKJMBGTFJGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c16-13-3-1-2-4-14(13)20-10-9-19-12-7-5-11(6-8-12)15(17)18/h1-4,11-12H,5-10H2,(H,17,18).
What are the key properties of 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid?
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 298.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).