4-(2,5-dimethylphenyl)oxane-4-carboxylic acid

C14H18O3 — CID 82620301

IUPAC4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H18O3/c1-10-3-4-11(2)12(9-10)14(13(15)16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyQTKAHGDLSOGSKX-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.44
Rot. Bonds2

About 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid

4-(2,5-dimethylphenyl)oxane-4-carboxylic acid (PubChem CID 82620301) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
PubChem CID82620301
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C14H18O3/c1-10-3-4-11(2)12(9-10)14(13(15)16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyQTKAHGDLSOGSKX-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid (CID 82620301) is 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid is Cc1ccc(C)c(C2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid?
The InChIKey is QTKAHGDLSOGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-3-4-11(2)12(9-10)14(13(15)16)5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid?
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid has a molecular weight of 234.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 82620301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).