2-(2-cyanoethyl)-6-phenylhexanoic acid

C15H19NO2 — CID 172865631

IUPAC2-(2-cyanoethyl)-6-phenylhexanoic acid
SMILESN#CCCC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c16-12-6-11-14(15(17)18)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-11H2,(H,17,18)
InChIKeyZYIAXXOQGQKQBP-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.40
Rot. Bonds8

About 2-(2-cyanoethyl)-6-phenylhexanoic acid

2-(2-cyanoethyl)-6-phenylhexanoic acid (PubChem CID 172865631) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-(2-cyanoethyl)-6-phenylhexanoic acid
PubChem CID172865631
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(2-cyanoethyl)-6-phenylhexanoic acid
SMILESN#CCCC(CCCCc1ccccc1)C(=O)O
InChIInChI=1S/C15H19NO2/c16-12-6-11-14(15(17)18)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-11H2,(H,17,18)
InChIKeyZYIAXXOQGQKQBP-UHFFFAOYSA-N
XLogP3.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
2-(8-phenyloctyl)propanedioic acid
CID 20544236
6-oxo-9-phenylnonanenitrile
CID 12034522
5-(4-benzoylphenyl)pentanenitrile
CID 46197508
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
2-acetyl-7-phenylheptanenitrile
CID 12826152
2-nitroso-6-phenylhexanoic acid
CID 57068529

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethyl)-6-phenylhexanoic acid?
The IUPAC name of 2-(2-cyanoethyl)-6-phenylhexanoic acid (CID 172865631) is 2-(2-cyanoethyl)-6-phenylhexanoic acid.
What is the SMILES notation for 2-(2-cyanoethyl)-6-phenylhexanoic acid?
The canonical SMILES for 2-(2-cyanoethyl)-6-phenylhexanoic acid is N#CCCC(CCCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-cyanoethyl)-6-phenylhexanoic acid?
The InChIKey is ZYIAXXOQGQKQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c16-12-6-11-14(15(17)18)10-5-4-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-11H2,(H,17,18).
What are the key properties of 2-(2-cyanoethyl)-6-phenylhexanoic acid?
2-(2-cyanoethyl)-6-phenylhexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-6-phenylhexanoic acid is sourced from PubChem (CID 172865631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).