4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid

C13H16O4 — CID 61379995

IUPAC4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC1CCOC1
InChIInChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)6-12(9)17-8-10-4-5-16-7-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyQTORCJDVLABGCJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds4

About 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid

4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid (PubChem CID 61379995) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
PubChem CID61379995
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC1CCOC1
InChIInChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)6-12(9)17-8-10-4-5-16-7-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)
InChIKeyQTORCJDVLABGCJ-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
5-methyl-2-(oxolan-3-ylmethoxy)benzoic acid
CID 61379905
ethyl 4-amino-3-(oxolan-3-ylmethoxy)benzoate
CID 82796221
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
N'-hydroxy-3-methyl-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 54976809
4-methyl-5-[2-(oxolan-3-ylmethoxy)phenyl]thiophene-2-carboxylic acid
CID 167945928
3-(oxolan-3-ylmethoxy)thiophene-2-carboxylic acid
CID 63336058
4-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 60920449
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid?
The IUPAC name of 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid (CID 61379995) is 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid is Cc1ccc(C(=O)O)cc1OCC1CCOC1.
What is the InChIKey of 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid?
The InChIKey is QTORCJDVLABGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-2-3-11(13(14)15)6-12(9)17-8-10-4-5-16-7-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid?
4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxolan-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 61379995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).