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

C9H13ClO4 — CID 22082246

IUPAC(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1Cl
InChIInChI=1S/C9H13ClO4/c1-3-5(2)8(11)14-6-4-13-9(12)7(6)10/h5-7H,3-4H2,1-2H3
InChIKeyZKOACVWBCGVNFA-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.11
Rot. Bonds3

About (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate

(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate (PubChem CID 22082246) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
PubChem CID22082246
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1Cl
InChIInChI=1S/C9H13ClO4/c1-3-5(2)8(11)14-6-4-13-9(12)7(6)10/h5-7H,3-4H2,1-2H3
InChIKeyZKOACVWBCGVNFA-UHFFFAOYSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate?
The IUPAC name of (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate (CID 22082246) is (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1COC(=O)C1Cl.
What is the InChIKey of (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate?
The InChIKey is ZKOACVWBCGVNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4/c1-3-5(2)8(11)14-6-4-13-9(12)7(6)10/h5-7H,3-4H2,1-2H3.
What are the key properties of (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate?
(4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate has a molecular weight of 220.65 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-oxooxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 22082246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).