(4-hydroxyoxolan-2-yl) 2-methylbutanoate

C9H16O4 — CID 59372753

IUPAC(4-hydroxyoxolan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)CO1
InChIInChI=1S/C9H16O4/c1-3-6(2)9(11)13-8-4-7(10)5-12-8/h6-8,10H,3-5H2,1-2H3
InChIKeyABKQDMHSKCLRJW-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.68
Rot. Bonds3

About (4-hydroxyoxolan-2-yl) 2-methylbutanoate

(4-hydroxyoxolan-2-yl) 2-methylbutanoate (PubChem CID 59372753) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (4-hydroxyoxolan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-hydroxyoxolan-2-yl) 2-methylbutanoate
PubChem CID59372753
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(4-hydroxyoxolan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)CO1
InChIInChI=1S/C9H16O4/c1-3-6(2)9(11)13-8-4-7(10)5-12-8/h6-8,10H,3-5H2,1-2H3
InChIKeyABKQDMHSKCLRJW-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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyoxolan-2-yl) 2-methylbutanoate?
The IUPAC name of (4-hydroxyoxolan-2-yl) 2-methylbutanoate (CID 59372753) is (4-hydroxyoxolan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (4-hydroxyoxolan-2-yl) 2-methylbutanoate?
The canonical SMILES for (4-hydroxyoxolan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC(O)CO1.
What is the InChIKey of (4-hydroxyoxolan-2-yl) 2-methylbutanoate?
The InChIKey is ABKQDMHSKCLRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-6(2)9(11)13-8-4-7(10)5-12-8/h6-8,10H,3-5H2,1-2H3.
What are the key properties of (4-hydroxyoxolan-2-yl) 2-methylbutanoate?
(4-hydroxyoxolan-2-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 (4-hydroxyoxolan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 59372753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).