3-methyl-2-(oxolan-3-yloxy)benzoic acid

C12H14O4 — CID 112689928

IUPAC3-methyl-2-(oxolan-3-yloxy)benzoic acid
SMILESCc1cccc(C(=O)O)c1OC1CCOC1
InChIInChI=1S/C12H14O4/c1-8-3-2-4-10(12(13)14)11(8)16-9-5-6-15-7-9/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyHSWONWQTBDCVEJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.86
Rot. Bonds3

About 3-methyl-2-(oxolan-3-yloxy)benzoic acid

3-methyl-2-(oxolan-3-yloxy)benzoic acid (PubChem CID 112689928) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-methyl-2-(oxolan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(oxolan-3-yloxy)benzoic acid
PubChem CID112689928
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-methyl-2-(oxolan-3-yloxy)benzoic acid
SMILESCc1cccc(C(=O)O)c1OC1CCOC1
InChIInChI=1S/C12H14O4/c1-8-3-2-4-10(12(13)14)11(8)16-9-5-6-15-7-9/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyHSWONWQTBDCVEJ-UHFFFAOYSA-N
XLogP1.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxolan-3-yloxy)benzoic acid?
The IUPAC name of 3-methyl-2-(oxolan-3-yloxy)benzoic acid (CID 112689928) is 3-methyl-2-(oxolan-3-yloxy)benzoic acid.
What is the SMILES notation for 3-methyl-2-(oxolan-3-yloxy)benzoic acid?
The canonical SMILES for 3-methyl-2-(oxolan-3-yloxy)benzoic acid is Cc1cccc(C(=O)O)c1OC1CCOC1.
What is the InChIKey of 3-methyl-2-(oxolan-3-yloxy)benzoic acid?
The InChIKey is HSWONWQTBDCVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-3-2-4-10(12(13)14)11(8)16-9-5-6-15-7-9/h2-4,9H,5-7H2,1H3,(H,13,14).
What are the key properties of 3-methyl-2-(oxolan-3-yloxy)benzoic acid?
3-methyl-2-(oxolan-3-yloxy)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxolan-3-yloxy)benzoic acid is sourced from PubChem (CID 112689928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).