6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid

C15H19NO3 — CID 65454851

IUPAC6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
SMILESCc1cc(C#N)cc(C)c1OCCCCCC(=O)O
InChIInChI=1S/C15H19NO3/c1-11-8-13(10-16)9-12(2)15(11)19-7-5-3-4-6-14(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyIPVXADALJQBXJV-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.20
Rot. Bonds7

About 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid

6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid (PubChem CID 65454851) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid.

Molecular Properties

Compound Name6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
PubChem CID65454851
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
SMILESCc1cc(C#N)cc(C)c1OCCCCCC(=O)O
InChIInChI=1S/C15H19NO3/c1-11-8-13(10-16)9-12(2)15(11)19-7-5-3-4-6-14(17)18/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyIPVXADALJQBXJV-UHFFFAOYSA-N
XLogP3.20
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.20
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

4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
5-(4-chloro-2,6-dimethylphenoxy)pentanoic acid
CID 28971752
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
5-(4-chlorosulfonyl-2,6-dimethylphenoxy)pentanoic acid
CID 43123552
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid?
The IUPAC name of 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid (CID 65454851) is 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid.
What is the SMILES notation for 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid?
The canonical SMILES for 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid is Cc1cc(C#N)cc(C)c1OCCCCCC(=O)O.
What is the InChIKey of 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid?
The InChIKey is IPVXADALJQBXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-8-13(10-16)9-12(2)15(11)19-7-5-3-4-6-14(17)18/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid?
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid is sourced from PubChem (CID 65454851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).