3-chloro-5-hexyl-3-methyloxolan-2-one

C11H19ClO2 — CID 3018666

IUPAC3-chloro-5-hexyl-3-methyloxolan-2-one
SMILESCCCCCCC1CC(C)(Cl)C(=O)O1
InChIInChI=1S/C11H19ClO2/c1-3-4-5-6-7-9-8-11(2,12)10(13)14-9/h9H,3-8H2,1-2H3
InChIKeyDEEWWKCLWPGBBC-UHFFFAOYSA-N
MW218.72 g/mol
LogP3.27
Rot. Bonds5

About 3-chloro-5-hexyl-3-methyloxolan-2-one

3-chloro-5-hexyl-3-methyloxolan-2-one (PubChem CID 3018666) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is 3-chloro-5-hexyl-3-methyloxolan-2-one.

Molecular Properties

Compound Name3-chloro-5-hexyl-3-methyloxolan-2-one
PubChem CID3018666
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name3-chloro-5-hexyl-3-methyloxolan-2-one
SMILESCCCCCCC1CC(C)(Cl)C(=O)O1
InChIInChI=1S/C11H19ClO2/c1-3-4-5-6-7-9-8-11(2,12)10(13)14-9/h9H,3-8H2,1-2H3
InChIKeyDEEWWKCLWPGBBC-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-hexyl-3-methyloxolan-2-one?
The IUPAC name of 3-chloro-5-hexyl-3-methyloxolan-2-one (CID 3018666) is 3-chloro-5-hexyl-3-methyloxolan-2-one.
What is the SMILES notation for 3-chloro-5-hexyl-3-methyloxolan-2-one?
The canonical SMILES for 3-chloro-5-hexyl-3-methyloxolan-2-one is CCCCCCC1CC(C)(Cl)C(=O)O1.
What is the InChIKey of 3-chloro-5-hexyl-3-methyloxolan-2-one?
The InChIKey is DEEWWKCLWPGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-3-4-5-6-7-9-8-11(2,12)10(13)14-9/h9H,3-8H2,1-2H3.
What are the key properties of 3-chloro-5-hexyl-3-methyloxolan-2-one?
3-chloro-5-hexyl-3-methyloxolan-2-one has a molecular weight of 218.72 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-hexyl-3-methyloxolan-2-one is sourced from PubChem (CID 3018666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).