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

C9H14O4 — CID 22082264

IUPAC(5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1
InChIInChI=1S/C9H14O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-7H,3-5H2,1-2H3
InChIKeyLNVTZXPTKKWDEG-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds3

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

(5-oxooxolan-3-yl) 2-methylbutanoate (PubChem CID 22082264) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (5-oxooxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-oxooxolan-3-yl) 2-methylbutanoate
PubChem CID22082264
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1
InChIInChI=1S/C9H14O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-7H,3-5H2,1-2H3
InChIKeyLNVTZXPTKKWDEG-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-oxooxolan-3-yl) 2-methylbutanoate?
The IUPAC name of (5-oxooxolan-3-yl) 2-methylbutanoate (CID 22082264) is (5-oxooxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (5-oxooxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for (5-oxooxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1COC(=O)C1.
What is the InChIKey of (5-oxooxolan-3-yl) 2-methylbutanoate?
The InChIKey is LNVTZXPTKKWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-6(2)9(11)13-7-4-8(10)12-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of (5-oxooxolan-3-yl) 2-methylbutanoate?
(5-oxooxolan-3-yl) 2-methylbutanoate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxooxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 22082264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).