4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane

C13H23ClO3 — CID 107942979

IUPAC4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane
SMILESCCCOC1C(Cl)CC1OCC1CCOCC1
InChIInChI=1S/C13H23ClO3/c1-2-5-16-13-11(14)8-12(13)17-9-10-3-6-15-7-4-10/h10-13H,2-9H2,1H3
InChIKeyXGRZLFSPWCQMGX-UHFFFAOYSA-N
MW262.78 g/mol
LogP2.60
Rot. Bonds6

About 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane

4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane (PubChem CID 107942979) has the molecular formula C13H23ClO3 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane.

Molecular Properties

Compound Name4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane
PubChem CID107942979
Molecular FormulaC13H23ClO3
Molecular Weight262.78 g/mol
Exact Mass262.13
IUPAC Name4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane
SMILESCCCOC1C(Cl)CC1OCC1CCOCC1
InChIInChI=1S/C13H23ClO3/c1-2-5-16-13-11(14)8-12(13)17-9-10-3-6-15-7-4-10/h10-13H,2-9H2,1H3
InChIKeyXGRZLFSPWCQMGX-UHFFFAOYSA-N
XLogP2.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane?
The IUPAC name of 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane (CID 107942979) is 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane.
What is the SMILES notation for 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane?
The canonical SMILES for 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane is CCCOC1C(Cl)CC1OCC1CCOCC1.
What is the InChIKey of 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane?
The InChIKey is XGRZLFSPWCQMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO3/c1-2-5-16-13-11(14)8-12(13)17-9-10-3-6-15-7-4-10/h10-13H,2-9H2,1H3.
What are the key properties of 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane?
4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane has a molecular weight of 262.78 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-propoxycyclobutyl)oxymethyl]oxane is sourced from PubChem (CID 107942979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).