(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C10H15ClO4 — CID 20627264

IUPAC(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC(=O)C1Cl
InChIInChI=1S/C10H15ClO4/c1-4-10(2,3)9(13)15-6-5-14-8(12)7(6)11/h6-7H,4-5H2,1-3H3
InChIKeyYWBWNBQYDACSNG-UHFFFAOYSA-N
MW234.68 g/mol
LogP1.50
Rot. Bonds3

About (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 20627264) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID20627264
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Name(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1COC(=O)C1Cl
InChIInChI=1S/C10H15ClO4/c1-4-10(2,3)9(13)15-6-5-14-8(12)7(6)11/h6-7H,4-5H2,1-3H3
InChIKeyYWBWNBQYDACSNG-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.50
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) 2,2-dimethylbutanoate?
The IUPAC name of (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 20627264) is (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1COC(=O)C1Cl.
What is the InChIKey of (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is YWBWNBQYDACSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-4-10(2,3)9(13)15-6-5-14-8(12)7(6)11/h6-7H,4-5H2,1-3H3.
What are the key properties of (4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 234.68 g/mol, XLogP of 1.50, 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) 2,2-dimethylbutanoate is sourced from PubChem (CID 20627264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).