4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid

C15H19NO4 — CID 70548367

IUPAC4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
SMILESCCC(C#N)(CCC(=O)O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H19NO4/c1-4-15(10-16,6-5-14(17)18)11-7-12(19-2)9-13(8-11)20-3/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyCUBWEGIFPJTQRT-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.74
Rot. Bonds7

About 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid

4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid (PubChem CID 70548367) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
PubChem CID70548367
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid
SMILESCCC(C#N)(CCC(=O)O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C15H19NO4/c1-4-15(10-16,6-5-14(17)18)11-7-12(19-2)9-13(8-11)20-3/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyCUBWEGIFPJTQRT-UHFFFAOYSA-N
XLogP2.74
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-4-phenylheptanoic acid
CID 13260830
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
4-(2-bromo-4-ethylphenyl)-4-cyanoheptanedioic acid
CID 70511809
1-(3,5-dimethoxyphenyl)-2,2-dimethylbutan-1-one
CID 115785481
4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119204166
4-hydroxy-4-(3-methoxyphenoxy)pentanoic acid
CID 68841410
5-(4-cyano-3-methoxyphenoxy)pentanoic acid
CID 123565317
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
CID 24747148

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid?
The IUPAC name of 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid (CID 70548367) is 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid.
What is the SMILES notation for 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid?
The canonical SMILES for 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid is CCC(C#N)(CCC(=O)O)c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid?
The InChIKey is CUBWEGIFPJTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-15(10-16,6-5-14(17)18)11-7-12(19-2)9-13(8-11)20-3/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid?
4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,5-dimethoxyphenyl)hexanoic acid is sourced from PubChem (CID 70548367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).