3-chloro-5,5-diethyloxolan-2-one

C8H13ClO2 — CID 13225849

IUPAC3-chloro-5,5-diethyloxolan-2-one
SMILESCCC1(CC)CC(Cl)C(=O)O1
InChIInChI=1S/C8H13ClO2/c1-3-8(4-2)5-6(9)7(10)11-8/h6H,3-5H2,1-2H3
InChIKeyULUQXDKNDCMLFT-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.10
Rot. Bonds2

About 3-chloro-5,5-diethyloxolan-2-one

3-chloro-5,5-diethyloxolan-2-one (PubChem CID 13225849) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 3-chloro-5,5-diethyloxolan-2-one.

Molecular Properties

Compound Name3-chloro-5,5-diethyloxolan-2-one
PubChem CID13225849
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name3-chloro-5,5-diethyloxolan-2-one
SMILESCCC1(CC)CC(Cl)C(=O)O1
InChIInChI=1S/C8H13ClO2/c1-3-8(4-2)5-6(9)7(10)11-8/h6H,3-5H2,1-2H3
InChIKeyULUQXDKNDCMLFT-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-chloro-5,5-diethyloxolan-2-one?
The IUPAC name of 3-chloro-5,5-diethyloxolan-2-one (CID 13225849) is 3-chloro-5,5-diethyloxolan-2-one.
What is the SMILES notation for 3-chloro-5,5-diethyloxolan-2-one?
The canonical SMILES for 3-chloro-5,5-diethyloxolan-2-one is CCC1(CC)CC(Cl)C(=O)O1.
What is the InChIKey of 3-chloro-5,5-diethyloxolan-2-one?
The InChIKey is ULUQXDKNDCMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-8(4-2)5-6(9)7(10)11-8/h6H,3-5H2,1-2H3.
What are the key properties of 3-chloro-5,5-diethyloxolan-2-one?
3-chloro-5,5-diethyloxolan-2-one has a molecular weight of 176.64 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,5-diethyloxolan-2-one is sourced from PubChem (CID 13225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).