5-(chloromethyl)-3-propan-2-yloxolan-2-one

C8H13ClO2 — CID 101350644

IUPAC5-(chloromethyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)C1CC(CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3-4H2,1-2H3
InChIKeyFXDSUHKHGSWCRB-UHFFFAOYSA-N
MW176.64 g/mol
LogP1.81
Rot. Bonds2

About 5-(chloromethyl)-3-propan-2-yloxolan-2-one

5-(chloromethyl)-3-propan-2-yloxolan-2-one (PubChem CID 101350644) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 5-(chloromethyl)-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-propan-2-yloxolan-2-one
PubChem CID101350644
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name5-(chloromethyl)-3-propan-2-yloxolan-2-one
SMILESCC(C)C1CC(CCl)OC1=O
InChIInChI=1S/C8H13ClO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3-4H2,1-2H3
InChIKeyFXDSUHKHGSWCRB-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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 5-(chloromethyl)-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-(chloromethyl)-3-propan-2-yloxolan-2-one (CID 101350644) is 5-(chloromethyl)-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-(chloromethyl)-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-(chloromethyl)-3-propan-2-yloxolan-2-one is CC(C)C1CC(CCl)OC1=O.
What is the InChIKey of 5-(chloromethyl)-3-propan-2-yloxolan-2-one?
The InChIKey is FXDSUHKHGSWCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-5(2)7-3-6(4-9)11-8(7)10/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-propan-2-yloxolan-2-one?
5-(chloromethyl)-3-propan-2-yloxolan-2-one has a molecular weight of 176.64 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 101350644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).