3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid

C14H18O4 — CID 65158626

IUPAC3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCCC1CCCO1
InChIInChI=1S/C14H18O4/c1-10-4-2-6-12(14(15)16)13(10)18-9-7-11-5-3-8-17-11/h2,4,6,11H,3,5,7-9H2,1H3,(H,15,16)
InChIKeyTUZNOIULOWPAFD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.64
Rot. Bonds5

About 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid

3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid (PubChem CID 65158626) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
PubChem CID65158626
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
SMILESCc1cccc(C(=O)O)c1OCCC1CCCO1
InChIInChI=1S/C14H18O4/c1-10-4-2-6-12(14(15)16)13(10)18-9-7-11-5-3-8-17-11/h2,4,6,11H,3,5,7-9H2,1H3,(H,15,16)
InChIKeyTUZNOIULOWPAFD-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
3-methylphthalic acid;2-propyloxane
CID 175171626
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
CID 112614116
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-heptoxy-3-methylbenzoic acid
CID 54560597
N'-hydroxy-3-methyl-2-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 107109641
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The IUPAC name of 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid (CID 65158626) is 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid is Cc1cccc(C(=O)O)c1OCCC1CCCO1.
What is the InChIKey of 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
The InChIKey is TUZNOIULOWPAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-4-2-6-12(14(15)16)13(10)18-9-7-11-5-3-8-17-11/h2,4,6,11H,3,5,7-9H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid?
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 65158626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).