(5-hydroxyoxolan-3-yl) 2-methylbutanoate

C9H16O4 — CID 59372752

IUPAC(5-hydroxyoxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(O)C1
InChIInChI=1S/C9H16O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-8,10H,3-5H2,1-2H3
InChIKeyJPEGDEAVTMPKBN-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.68
Rot. Bonds3

About (5-hydroxyoxolan-3-yl) 2-methylbutanoate

(5-hydroxyoxolan-3-yl) 2-methylbutanoate (PubChem CID 59372752) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (5-hydroxyoxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-hydroxyoxolan-3-yl) 2-methylbutanoate
PubChem CID59372752
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(5-hydroxyoxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(O)C1
InChIInChI=1S/C9H16O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-8,10H,3-5H2,1-2H3
InChIKeyJPEGDEAVTMPKBN-UHFFFAOYSA-N
XLogP0.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-hydroxyoxolan-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 (5-hydroxyoxolan-3-yl) 2-methylbutanoate?
The IUPAC name of (5-hydroxyoxolan-3-yl) 2-methylbutanoate (CID 59372752) is (5-hydroxyoxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (5-hydroxyoxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for (5-hydroxyoxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1COC(O)C1.
What is the InChIKey of (5-hydroxyoxolan-3-yl) 2-methylbutanoate?
The InChIKey is JPEGDEAVTMPKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-8,10H,3-5H2,1-2H3.
What are the key properties of (5-hydroxyoxolan-3-yl) 2-methylbutanoate?
(5-hydroxyoxolan-3-yl) 2-methylbutanoate has a molecular weight of 188.22 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxyoxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 59372752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).