3-(2-cyanopropan-2-yl)-5-propylbenzoic acid

C14H17NO2 — CID 69276641

IUPAC3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(C(C)(C)C#N)c1
InChIInChI=1S/C14H17NO2/c1-4-5-10-6-11(13(16)17)8-12(7-10)14(2,3)9-15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVFSWSBIGAVQLTF-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.14
Rot. Bonds4

About 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid

3-(2-cyanopropan-2-yl)-5-propylbenzoic acid (PubChem CID 69276641) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
PubChem CID69276641
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2-cyanopropan-2-yl)-5-propylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(C(C)(C)C#N)c1
InChIInChI=1S/C14H17NO2/c1-4-5-10-6-11(13(16)17)8-12(7-10)14(2,3)9-15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVFSWSBIGAVQLTF-UHFFFAOYSA-N
XLogP3.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
CID 86238090
3,5-dihexylbenzoic acid
CID 141246135
2-[3-acetyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 54249399
3-(4-fluorophenyl)-5-propylbenzoic acid
CID 69063865
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558
3-(2-cyanoethyl)-5-sulfanylbenzoic acid
CID 130839228
2-[3-(2-hydroxypropan-2-yl)-5-propylphenyl]propan-2-ol
CID 129085390
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
2-[3-(hydroxymethyl)-5-methylphenyl]-2-methylpropanenitrile
CID 54144613

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid (CID 69276641) is 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid is CCCc1cc(C(=O)O)cc(C(C)(C)C#N)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid?
The InChIKey is VFSWSBIGAVQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-5-10-6-11(13(16)17)8-12(7-10)14(2,3)9-15/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid?
3-(2-cyanopropan-2-yl)-5-propylbenzoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-propylbenzoic acid is sourced from PubChem (CID 69276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).