(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate

C13H22O4 — CID 118546530

IUPAC(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3
InChIKeyIMTIGJQSMLORNI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate

(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate (PubChem CID 118546530) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
PubChem CID118546530
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3
InChIKeyIMTIGJQSMLORNI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The IUPAC name of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate (CID 118546530) is (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C.
What is the InChIKey of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The InChIKey is IMTIGJQSMLORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3.
What are the key properties of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 118546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).