3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid

C14H17NO3 — CID 82829300

IUPAC3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
SMILESCc1c(OCCC(C)(C)C#N)cccc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-11(13(16)17)5-4-6-12(10)18-8-7-14(2,3)9-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyUUXYAWDHMBYKDK-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.01
Rot. Bonds5

About 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid

3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid (PubChem CID 82829300) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
PubChem CID82829300
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
SMILESCc1c(OCCC(C)(C)C#N)cccc1C(=O)O
InChIInChI=1S/C14H17NO3/c1-10-11(13(16)17)5-4-6-12(10)18-8-7-14(2,3)9-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyUUXYAWDHMBYKDK-UHFFFAOYSA-N
XLogP3.01
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
3-(3-cyano-3-methylbutoxy)pyridine-4-carboxylic acid
CID 81446577
3-hexoxy-2-methylbenzoic acid
CID 82826739
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
4-(2-acetyl-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 79035303

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid?
The IUPAC name of 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid (CID 82829300) is 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid is Cc1c(OCCC(C)(C)C#N)cccc1C(=O)O.
What is the InChIKey of 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid?
The InChIKey is UUXYAWDHMBYKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-11(13(16)17)5-4-6-12(10)18-8-7-14(2,3)9-15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid?
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid has a molecular weight of 247.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid is sourced from PubChem (CID 82829300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).