3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one

C13H14O4 — CID 13244745

IUPAC3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1C(=O)c1ccccc1O
InChIInChI=1S/C13H14O4/c1-13(2)7-17-12(16)10(13)11(15)8-5-3-4-6-9(8)14/h3-6,10,14H,7H2,1-2H3
InChIKeyYBOHSXMKCLBDBQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.77
Rot. Bonds2

About 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one

3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one (PubChem CID 13244745) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one
PubChem CID13244745
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one
SMILESCC1(C)COC(=O)C1C(=O)c1ccccc1O
InChIInChI=1S/C13H14O4/c1-13(2)7-17-12(16)10(13)11(15)8-5-3-4-6-9(8)14/h3-6,10,14H,7H2,1-2H3
InChIKeyYBOHSXMKCLBDBQ-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one?
The IUPAC name of 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one (CID 13244745) is 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one.
What is the SMILES notation for 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one?
The canonical SMILES for 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one is CC1(C)COC(=O)C1C(=O)c1ccccc1O.
What is the InChIKey of 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one?
The InChIKey is YBOHSXMKCLBDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)7-17-12(16)10(13)11(15)8-5-3-4-6-9(8)14/h3-6,10,14H,7H2,1-2H3.
What are the key properties of 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one?
3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one has a molecular weight of 234.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybenzoyl)-4,4-dimethyloxolan-2-one is sourced from PubChem (CID 13244745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).