4-cyano-4-phenylheptanoic acid

C14H17NO2 — CID 13260830

IUPAC4-cyano-4-phenylheptanoic acid
SMILESCCCC(C#N)(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-9-14(11-15,10-8-13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyDXOBQUVGVFGMMV-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.11
Rot. Bonds6

About 4-cyano-4-phenylheptanoic acid

4-cyano-4-phenylheptanoic acid (PubChem CID 13260830) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-cyano-4-phenylheptanoic acid.

Molecular Properties

Compound Name4-cyano-4-phenylheptanoic acid
PubChem CID13260830
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name4-cyano-4-phenylheptanoic acid
SMILESCCCC(C#N)(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-2-9-14(11-15,10-8-13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKeyDXOBQUVGVFGMMV-UHFFFAOYSA-N
XLogP3.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-2-propylpentanenitrile
CID 12754193
4-(4-aminophenyl)-4-cyanohexanoic acid
CID 22921469
(2S,4S)-4-hydroxy-2-phenyl-2-propylpentanenitrile
CID 125465965
(2R,4S)-4-hydroxy-2-phenyl-2-propylpentanenitrile
CID 125465966
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-propyl-2-pyridin-3-ylpentanenitrile
CID 80522522
2-butyl-2-phenylpentanedioic acid
CID 67892428
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 70548367
2-butyl-2-phenylhex-5-enenitrile
CID 68827798
4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile;hydrochloride
CID 54599725
4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
CID 70511809
benzonitrile;butanoic acid
CID 67781984

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-phenylheptanoic acid?
The IUPAC name of 4-cyano-4-phenylheptanoic acid (CID 13260830) is 4-cyano-4-phenylheptanoic acid.
What is the SMILES notation for 4-cyano-4-phenylheptanoic acid?
The canonical SMILES for 4-cyano-4-phenylheptanoic acid is CCCC(C#N)(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-cyano-4-phenylheptanoic acid?
The InChIKey is DXOBQUVGVFGMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-9-14(11-15,10-8-13(16)17)12-6-4-3-5-7-12/h3-7H,2,8-10H2,1H3,(H,16,17).
What are the key properties of 4-cyano-4-phenylheptanoic acid?
4-cyano-4-phenylheptanoic acid has a molecular weight of 231.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-phenylheptanoic acid is sourced from PubChem (CID 13260830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).