4-(4-chloro-2-cyclohexylphenoxy)butanoic acid

C16H21ClO3 — CID 43169594

IUPAC4-(4-chloro-2-cyclohexylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C16H21ClO3/c17-13-8-9-15(20-10-4-7-16(18)19)14(11-13)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,18,19)
InChIKeyBDEUQTBTFVDWEA-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.63
Rot. Bonds6

About 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid

4-(4-chloro-2-cyclohexylphenoxy)butanoic acid (PubChem CID 43169594) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-cyclohexylphenoxy)butanoic acid
PubChem CID43169594
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name4-(4-chloro-2-cyclohexylphenoxy)butanoic acid
SMILESO=C(O)CCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C16H21ClO3/c17-13-8-9-15(20-10-4-7-16(18)19)14(11-13)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,18,19)
InChIKeyBDEUQTBTFVDWEA-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid?
The IUPAC name of 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid (CID 43169594) is 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid.
What is the SMILES notation for 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid?
The canonical SMILES for 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid is O=C(O)CCCOc1ccc(Cl)cc1C1CCCCC1.
What is the InChIKey of 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid?
The InChIKey is BDEUQTBTFVDWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c17-13-8-9-15(20-10-4-7-16(18)19)14(11-13)12-5-2-1-3-6-12/h8-9,11-12H,1-7,10H2,(H,18,19).
What are the key properties of 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid?
4-(4-chloro-2-cyclohexylphenoxy)butanoic acid has a molecular weight of 296.79 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-cyclohexylphenoxy)butanoic acid is sourced from PubChem (CID 43169594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).