3-acetyl-3-chloro(2,3-13C2)oxolan-2-one

C6H7ClO3 — CID 169432612

IUPAC3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
SMILES[13CH3][13C](=O)[13C]1(Cl)CCO[13C]1=O
InChIInChI=1S/C6H7ClO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3/i1+1,4+1,5+1,6+1
InChIKeyCYCRRRIREKXQTK-WMPIHMMDSA-N
MW166.54 g/mol
LogP0.50
Rot. Bonds1

About 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one

3-acetyl-3-chloro(2,3-13C2)oxolan-2-one (PubChem CID 169432612) has the molecular formula C6H7ClO3 and a molecular weight of 166.54 g/mol. Its IUPAC name is 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
PubChem CID169432612
Molecular FormulaC6H7ClO3
Molecular Weight166.54 g/mol
Exact Mass166.02
IUPAC Name3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
SMILES[13CH3][13C](=O)[13C]1(Cl)CCO[13C]1=O
InChIInChI=1S/C6H7ClO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3/i1+1,4+1,5+1,6+1
InChIKeyCYCRRRIREKXQTK-WMPIHMMDSA-N
XLogP0.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.54
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-ethyl-3-hydroxyoxolan-2-one
CID 100940075
3-(chloromethyl)-3-hydroxyoxolan-2-one
CID 55302231
N-(3-methyl-2-oxooxolan-3-yl)acetamide
CID 551291
methyl 3-[(3S)-3-hydroxy-2-oxooxolan-3-yl]propanoate
CID 15449666
3-chloro-2-oxooxolane-3-carbaldehyde
CID 14926892
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
CID 86198190
3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
CID 103343584
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
CID 73049861
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
N-(3-methyl-2-oxooxan-3-yl)acetamide
CID 54276276

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one?
The IUPAC name of 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one (CID 169432612) is 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one is [13CH3][13C](=O)[13C]1(Cl)CCO[13C]1=O.
What is the InChIKey of 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one?
The InChIKey is CYCRRRIREKXQTK-WMPIHMMDSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-4(8)6(7)2-3-10-5(6)9/h2-3H2,1H3/i1+1,4+1,5+1,6+1.
What are the key properties of 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one?
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one has a molecular weight of 166.54 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-chloro(2,3-13C2)oxolan-2-one is sourced from PubChem (CID 169432612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).