3-(2-cyclopropylethoxy)-2-methylbenzoic acid

C13H16O3 — CID 82827361

IUPAC3-(2-cyclopropylethoxy)-2-methylbenzoic acid
SMILESCc1c(OCCC2CC2)cccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-9-11(13(14)15)3-2-4-12(9)16-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3,(H,14,15)
InChIKeyIYXCYNAFDCKZRN-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.87
Rot. Bonds5

About 3-(2-cyclopropylethoxy)-2-methylbenzoic acid

3-(2-cyclopropylethoxy)-2-methylbenzoic acid (PubChem CID 82827361) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(2-cyclopropylethoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyclopropylethoxy)-2-methylbenzoic acid
PubChem CID82827361
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(2-cyclopropylethoxy)-2-methylbenzoic acid
SMILESCc1c(OCCC2CC2)cccc1C(=O)O
InChIInChI=1S/C13H16O3/c1-9-11(13(14)15)3-2-4-12(9)16-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3,(H,14,15)
InChIKeyIYXCYNAFDCKZRN-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
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
1-[2-(2-cyclopropylethoxy)-6-methoxyphenyl]ethanone
CID 106202167
3-(2-ethyl-2-hydroxybutoxy)-2-methylbenzoic acid
CID 114491360
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 82827437
(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
2-methyl-3-(thiophen-2-ylmethoxy)benzoic acid
CID 82826727

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethoxy)-2-methylbenzoic acid?
The IUPAC name of 3-(2-cyclopropylethoxy)-2-methylbenzoic acid (CID 82827361) is 3-(2-cyclopropylethoxy)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-cyclopropylethoxy)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-cyclopropylethoxy)-2-methylbenzoic acid is Cc1c(OCCC2CC2)cccc1C(=O)O.
What is the InChIKey of 3-(2-cyclopropylethoxy)-2-methylbenzoic acid?
The InChIKey is IYXCYNAFDCKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-11(13(14)15)3-2-4-12(9)16-8-7-10-5-6-10/h2-4,10H,5-8H2,1H3,(H,14,15).
What are the key properties of 3-(2-cyclopropylethoxy)-2-methylbenzoic acid?
3-(2-cyclopropylethoxy)-2-methylbenzoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethoxy)-2-methylbenzoic acid is sourced from PubChem (CID 82827361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).