6-(4-cyanophenoxy)hexanoic acid

C13H15NO3 — CID 22388922

IUPAC6-(4-cyanophenoxy)hexanoic acid
SMILESN#Cc1ccc(OCCCCCC(=O)O)cc1
InChIInChI=1S/C13H15NO3/c14-10-11-5-7-12(8-6-11)17-9-3-1-2-4-13(15)16/h5-8H,1-4,9H2,(H,15,16)
InChIKeyDSBGMWIYDOZJNL-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.58
Rot. Bonds7

About 6-(4-cyanophenoxy)hexanoic acid

6-(4-cyanophenoxy)hexanoic acid (PubChem CID 22388922) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 6-(4-cyanophenoxy)hexanoic acid.

Molecular Properties

Compound Name6-(4-cyanophenoxy)hexanoic acid
PubChem CID22388922
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name6-(4-cyanophenoxy)hexanoic acid
SMILESN#Cc1ccc(OCCCCCC(=O)O)cc1
InChIInChI=1S/C13H15NO3/c14-10-11-5-7-12(8-6-11)17-9-3-1-2-4-13(15)16/h5-8H,1-4,9H2,(H,15,16)
InChIKeyDSBGMWIYDOZJNL-UHFFFAOYSA-N
XLogP2.58
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.58
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

5-(4-cyanophenoxy)pentanoic acid
CID 18767503
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
9-phenoxynonanoic acid
CID 15887638
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
CID 43238038
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
5-(4-iodophenoxy)pentanoic acid
CID 22915460
7-(4-formylphenoxy)heptanoic acid
CID 169448959

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenoxy)hexanoic acid?
The IUPAC name of 6-(4-cyanophenoxy)hexanoic acid (CID 22388922) is 6-(4-cyanophenoxy)hexanoic acid.
What is the SMILES notation for 6-(4-cyanophenoxy)hexanoic acid?
The canonical SMILES for 6-(4-cyanophenoxy)hexanoic acid is N#Cc1ccc(OCCCCCC(=O)O)cc1.
What is the InChIKey of 6-(4-cyanophenoxy)hexanoic acid?
The InChIKey is DSBGMWIYDOZJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c14-10-11-5-7-12(8-6-11)17-9-3-1-2-4-13(15)16/h5-8H,1-4,9H2,(H,15,16).
What are the key properties of 6-(4-cyanophenoxy)hexanoic acid?
6-(4-cyanophenoxy)hexanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenoxy)hexanoic acid is sourced from PubChem (CID 22388922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).