2-cyano-3-hydroxy-2-phenoxyhexanoic acid

C13H15NO4 — CID 54065072

IUPAC2-cyano-3-hydroxy-2-phenoxyhexanoic acid
SMILESCCCC(O)C(C#N)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-6-11(15)13(9-14,12(16)17)18-10-7-4-3-5-8-10/h3-5,7-8,11,15H,2,6H2,1H3,(H,16,17)
InChIKeyMCJAZCYLVCHELT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.57
Rot. Bonds6

About 2-cyano-3-hydroxy-2-phenoxyhexanoic acid

2-cyano-3-hydroxy-2-phenoxyhexanoic acid (PubChem CID 54065072) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-2-phenoxyhexanoic acid.

Molecular Properties

Compound Name2-cyano-3-hydroxy-2-phenoxyhexanoic acid
PubChem CID54065072
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-cyano-3-hydroxy-2-phenoxyhexanoic acid
SMILESCCCC(O)C(C#N)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-6-11(15)13(9-14,12(16)17)18-10-7-4-3-5-8-10/h3-5,7-8,11,15H,2,6H2,1H3,(H,16,17)
InChIKeyMCJAZCYLVCHELT-UHFFFAOYSA-N
XLogP1.57
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyanophenoxy)-2-(4-cyanophenoxy)-3-hydroxyhexanoic acid
CID 142634047
2-cyano-2-phenoxy-2-phenylacetic acid
CID 66769789
2,4-dimethyl-2-phenoxyheptanoic acid
CID 174503954
2-fluoro-2-phenoxypentanoic acid
CID 70113612
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
2,2-diphenoxybutanoic acid
CID 159827255
phenyl 2-hydroxypentanoate
CID 141237122
2-methyl-2-phenoxypentan-3-ol
CID 54041367
phenyl N-(1-cyanobutyl)carbamate
CID 61122017
2-phenoxy-2-phenylbutanoic acid;dihydrate
CID 20567349
2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-2-phenoxyhexanoic acid?
The IUPAC name of 2-cyano-3-hydroxy-2-phenoxyhexanoic acid (CID 54065072) is 2-cyano-3-hydroxy-2-phenoxyhexanoic acid.
What is the SMILES notation for 2-cyano-3-hydroxy-2-phenoxyhexanoic acid?
The canonical SMILES for 2-cyano-3-hydroxy-2-phenoxyhexanoic acid is CCCC(O)C(C#N)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-cyano-3-hydroxy-2-phenoxyhexanoic acid?
The InChIKey is MCJAZCYLVCHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-6-11(15)13(9-14,12(16)17)18-10-7-4-3-5-8-10/h3-5,7-8,11,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-cyano-3-hydroxy-2-phenoxyhexanoic acid?
2-cyano-3-hydroxy-2-phenoxyhexanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-2-phenoxyhexanoic acid is sourced from PubChem (CID 54065072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).