2-(5-cyano-2-methoxyphenyl)pentanoic acid

C13H15NO3 — CID 106951145

IUPAC2-(5-cyano-2-methoxyphenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1cc(C#N)ccc1OC
InChIInChI=1S/C13H15NO3/c1-3-4-10(13(15)16)11-7-9(8-14)5-6-12(11)17-2/h5-7,10H,3-4H2,1-2H3,(H,15,16)
InChIKeyUKOCHVDPODDUEI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds5

About 2-(5-cyano-2-methoxyphenyl)pentanoic acid

2-(5-cyano-2-methoxyphenyl)pentanoic acid (PubChem CID 106951145) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(5-cyano-2-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-(5-cyano-2-methoxyphenyl)pentanoic acid
PubChem CID106951145
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(5-cyano-2-methoxyphenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1cc(C#N)ccc1OC
InChIInChI=1S/C13H15NO3/c1-3-4-10(13(15)16)11-7-9(8-14)5-6-12(11)17-2/h5-7,10H,3-4H2,1-2H3,(H,15,16)
InChIKeyUKOCHVDPODDUEI-UHFFFAOYSA-N
XLogP2.54
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82140909
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
N-(4-cyano-2-methoxyphenyl)-2-methylpentanamide
CID 104848955
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-methoxyphenyl)pentanoic acid?
The IUPAC name of 2-(5-cyano-2-methoxyphenyl)pentanoic acid (CID 106951145) is 2-(5-cyano-2-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 2-(5-cyano-2-methoxyphenyl)pentanoic acid?
The canonical SMILES for 2-(5-cyano-2-methoxyphenyl)pentanoic acid is CCCC(C(=O)O)c1cc(C#N)ccc1OC.
What is the InChIKey of 2-(5-cyano-2-methoxyphenyl)pentanoic acid?
The InChIKey is UKOCHVDPODDUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-4-10(13(15)16)11-7-9(8-14)5-6-12(11)17-2/h5-7,10H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(5-cyano-2-methoxyphenyl)pentanoic acid?
2-(5-cyano-2-methoxyphenyl)pentanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 106951145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).