4-(4-methylbenzoyl)oxolan-2-one

C12H12O3 — CID 3241447

IUPAC4-(4-methylbenzoyl)oxolan-2-one
SMILESCc1ccc(C(=O)C2COC(=O)C2)cc1
InChIInChI=1S/C12H12O3/c1-8-2-4-9(5-3-8)12(14)10-6-11(13)15-7-10/h2-5,10H,6-7H2,1H3
InChIKeyQOYFWHVGLNPLEG-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.74
Rot. Bonds2

About 4-(4-methylbenzoyl)oxolan-2-one

4-(4-methylbenzoyl)oxolan-2-one (PubChem CID 3241447) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)oxolan-2-one.

Molecular Properties

Compound Name4-(4-methylbenzoyl)oxolan-2-one
PubChem CID3241447
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name4-(4-methylbenzoyl)oxolan-2-one
SMILESCc1ccc(C(=O)C2COC(=O)C2)cc1
InChIInChI=1S/C12H12O3/c1-8-2-4-9(5-3-8)12(14)10-6-11(13)15-7-10/h2-5,10H,6-7H2,1H3
InChIKeyQOYFWHVGLNPLEG-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)oxolan-2-one?
The IUPAC name of 4-(4-methylbenzoyl)oxolan-2-one (CID 3241447) is 4-(4-methylbenzoyl)oxolan-2-one.
What is the SMILES notation for 4-(4-methylbenzoyl)oxolan-2-one?
The canonical SMILES for 4-(4-methylbenzoyl)oxolan-2-one is Cc1ccc(C(=O)C2COC(=O)C2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)oxolan-2-one?
The InChIKey is QOYFWHVGLNPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-2-4-9(5-3-8)12(14)10-6-11(13)15-7-10/h2-5,10H,6-7H2,1H3.
What are the key properties of 4-(4-methylbenzoyl)oxolan-2-one?
4-(4-methylbenzoyl)oxolan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)oxolan-2-one is sourced from PubChem (CID 3241447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).