2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid

C14H17NO3 — CID 114989523

IUPAC2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(2)8-14(3,13(16)17)18-12-7-5-4-6-11(12)9-15/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyVASFNMKJHQRMHY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid

2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid (PubChem CID 114989523) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid
PubChem CID114989523
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(Oc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(2)8-14(3,13(16)17)18-12-7-5-4-6-11(12)9-15/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyVASFNMKJHQRMHY-UHFFFAOYSA-N
XLogP2.83
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethylbutyl 2-(2-cyanophenoxy)propanoate
CID 78858515
2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid
CID 142634047
2-(2-cyanophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65110496
2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
2-(2-cyanophenoxy)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111480051
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
N-tert-butyl-2-(2-cyanophenoxy)acetamide
CID 2565352
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
2-(cyanomethoxy)benzonitrile
CID 4156437
2-(2-cyanophenoxy)-N-(3-hydroxy-2-methylbutan-2-yl)propanamide
CID 115884445

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid (CID 114989523) is 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid is CC(C)CC(C)(Oc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid?
The InChIKey is VASFNMKJHQRMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)8-14(3,13(16)17)18-12-7-5-4-6-11(12)9-15/h4-7,10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid?
2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenoxy)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 114989523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).