[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate

C10H16O5 — CID 66799346

IUPAC[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OCC1CO
InChIInChI=1S/C10H16O5/c1-3-6(2)9(12)15-8-7(4-11)5-14-10(8)13/h6-8,11H,3-5H2,1-2H3
InChIKeyQCKZEKFLVYQABN-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.11
Rot. Bonds4

About [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate

[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate (PubChem CID 66799346) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate
PubChem CID66799346
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OCC1CO
InChIInChI=1S/C10H16O5/c1-3-6(2)9(12)15-8-7(4-11)5-14-10(8)13/h6-8,11H,3-5H2,1-2H3
InChIKeyQCKZEKFLVYQABN-UHFFFAOYSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate?
The IUPAC name of [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate (CID 66799346) is [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate?
The canonical SMILES for [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C(=O)OCC1CO.
What is the InChIKey of [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate?
The InChIKey is QCKZEKFLVYQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-6(2)9(12)15-8-7(4-11)5-14-10(8)13/h6-8,11H,3-5H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate?
[4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-oxooxolan-3-yl] 2-methylbutanoate is sourced from PubChem (CID 66799346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).