2-(2-cyanophenoxy)tetradecanoic acid

C21H31NO3 — CID 14453176

IUPAC2-(2-cyanophenoxy)tetradecanoic acid
SMILESCCCCCCCCCCCCC(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-16-20(21(23)24)25-19-15-13-12-14-18(19)17-22/h12-15,20H,2-11,16H2,1H3,(H,23,24)
InChIKeyOXSHLGFCFRUJLZ-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.70
Rot. Bonds14

About 2-(2-cyanophenoxy)tetradecanoic acid

2-(2-cyanophenoxy)tetradecanoic acid (PubChem CID 14453176) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)tetradecanoic acid.

Molecular Properties

Compound Name2-(2-cyanophenoxy)tetradecanoic acid
PubChem CID14453176
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-(2-cyanophenoxy)tetradecanoic acid
SMILESCCCCCCCCCCCCC(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-16-20(21(23)24)25-19-15-13-12-14-18(19)17-22/h12-15,20H,2-11,16H2,1H3,(H,23,24)
InChIKeyOXSHLGFCFRUJLZ-UHFFFAOYSA-N
XLogP5.70
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.70
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-methoxyphenoxy)decanoic acid
CID 21317194
2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
2-cyanatooctanoic acid
CID 146513999
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
4-(1-carboxydecoxy)benzoic acid
CID 23304106
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2S)-2-[2-(2-cyanophenoxy)propanoylamino]pentanoic acid
CID 107563790
potassium 2-phenoxyundecanoate
CID 70350230
ethyl 2-phenoxydecanoate
CID 101000092

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)tetradecanoic acid?
The IUPAC name of 2-(2-cyanophenoxy)tetradecanoic acid (CID 14453176) is 2-(2-cyanophenoxy)tetradecanoic acid.
What is the SMILES notation for 2-(2-cyanophenoxy)tetradecanoic acid?
The canonical SMILES for 2-(2-cyanophenoxy)tetradecanoic acid is CCCCCCCCCCCCC(Oc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanophenoxy)tetradecanoic acid?
The InChIKey is OXSHLGFCFRUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-16-20(21(23)24)25-19-15-13-12-14-18(19)17-22/h12-15,20H,2-11,16H2,1H3,(H,23,24).
What are the key properties of 2-(2-cyanophenoxy)tetradecanoic acid?
2-(2-cyanophenoxy)tetradecanoic acid has a molecular weight of 345.48 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)tetradecanoic acid is sourced from PubChem (CID 14453176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).