2-(4-cyano-2-cyclohexylphenoxy)acetic acid

C15H17NO3 — CID 11586961

IUPAC2-(4-cyano-2-cyclohexylphenoxy)acetic acid
SMILESN#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIInChI=1S/C15H17NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2,(H,17,18)
InChIKeyYLYPWLBTNPRZEM-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-cyano-2-cyclohexylphenoxy)acetic acid

2-(4-cyano-2-cyclohexylphenoxy)acetic acid (PubChem CID 11586961) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(4-cyano-2-cyclohexylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-cyclohexylphenoxy)acetic acid
PubChem CID11586961
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-(4-cyano-2-cyclohexylphenoxy)acetic acid
SMILESN#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1
InChIInChI=1S/C15H17NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2,(H,17,18)
InChIKeyYLYPWLBTNPRZEM-UHFFFAOYSA-N
XLogP3.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-cyclohexylphenoxy)acetic acid?
The IUPAC name of 2-(4-cyano-2-cyclohexylphenoxy)acetic acid (CID 11586961) is 2-(4-cyano-2-cyclohexylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-cyclohexylphenoxy)acetic acid?
The canonical SMILES for 2-(4-cyano-2-cyclohexylphenoxy)acetic acid is N#Cc1ccc(OCC(=O)O)c(C2CCCCC2)c1.
What is the InChIKey of 2-(4-cyano-2-cyclohexylphenoxy)acetic acid?
The InChIKey is YLYPWLBTNPRZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h6-8,12H,1-5,10H2,(H,17,18).
What are the key properties of 2-(4-cyano-2-cyclohexylphenoxy)acetic acid?
2-(4-cyano-2-cyclohexylphenoxy)acetic acid has a molecular weight of 259.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-cyclohexylphenoxy)acetic acid is sourced from PubChem (CID 11586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).