5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid

C14H16O4 — CID 102547432

IUPAC5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
SMILESCC(C)c1ccc(C2OC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C14H16O4/c1-8(2)9-3-5-10(6-4-9)13-11(14(16)17)7-12(15)18-13/h3-6,8,11,13H,7H2,1-2H3,(H,16,17)
InChIKeyCTTGIKLEURGRPQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.50
Rot. Bonds3

About 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid

5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid (PubChem CID 102547432) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
PubChem CID102547432
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
SMILESCC(C)c1ccc(C2OC(=O)CC2C(=O)O)cc1
InChIInChI=1S/C14H16O4/c1-8(2)9-3-5-10(6-4-9)13-11(14(16)17)7-12(15)18-13/h3-6,8,11,13H,7H2,1-2H3,(H,16,17)
InChIKeyCTTGIKLEURGRPQ-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
3-{4-[((E)-Tridec-2-enyl)oxymethyl]-phenyl}-propionic acid
CID 10316498
3-(4-Tetradeca-2,3-dienyloxymethyl-phenyl)-propionic acid
CID 10833116
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44461273
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
CID 45360157
3,3,6,6-Tetramethyl-3a-p-tolyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2914114
4-Butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
3-{4-[((Z)-Tridec-2-enyl)oxymethyl]-phenyl}-propionic acid
CID 10737270
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, benzyl ester, exo-(Z)-
CID 207738

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid?
The IUPAC name of 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid (CID 102547432) is 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid?
The canonical SMILES for 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid is CC(C)c1ccc(C2OC(=O)CC2C(=O)O)cc1.
What is the InChIKey of 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid?
The InChIKey is CTTGIKLEURGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)9-3-5-10(6-4-9)13-11(14(16)17)7-12(15)18-13/h3-6,8,11,13H,7H2,1-2H3,(H,16,17).
What are the key properties of 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid?
5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 102547432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).