(2-oxooxolan-3-yl) 2,3-dimethylbenzoate

C13H14O4 — CID 3881164

IUPAC(2-oxooxolan-3-yl) 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC2CCOC2=O)c1C
InChIInChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3
InChIKeyBXVWBGCIRKTSFS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.78
Rot. Bonds2

About (2-oxooxolan-3-yl) 2,3-dimethylbenzoate

(2-oxooxolan-3-yl) 2,3-dimethylbenzoate (PubChem CID 3881164) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2,3-dimethylbenzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2,3-dimethylbenzoate
PubChem CID3881164
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2-oxooxolan-3-yl) 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)OC2CCOC2=O)c1C
InChIInChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3
InChIKeyBXVWBGCIRKTSFS-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2,3-dimethylbenzoate?
The IUPAC name of (2-oxooxolan-3-yl) 2,3-dimethylbenzoate (CID 3881164) is (2-oxooxolan-3-yl) 2,3-dimethylbenzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2,3-dimethylbenzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2,3-dimethylbenzoate is Cc1cccc(C(=O)OC2CCOC2=O)c1C.
What is the InChIKey of (2-oxooxolan-3-yl) 2,3-dimethylbenzoate?
The InChIKey is BXVWBGCIRKTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3.
What are the key properties of (2-oxooxolan-3-yl) 2,3-dimethylbenzoate?
(2-oxooxolan-3-yl) 2,3-dimethylbenzoate has a molecular weight of 234.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2,3-dimethylbenzoate is sourced from PubChem (CID 3881164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).