3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane

C17H21ClO2 — CID 114623599

IUPAC3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2ccccc2C#CCCl)C(C)(C)O1
InChIInChI=1S/C17H21ClO2/c1-16(2)12-15(17(3,4)20-16)19-14-10-6-5-8-13(14)9-7-11-18/h5-6,8,10,15H,11-12H2,1-4H3
InChIKeyRJBBLXSUGBDPMX-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.00
Rot. Bonds2

About 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane

3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane (PubChem CID 114623599) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane.

Molecular Properties

Compound Name3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
PubChem CID114623599
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2ccccc2C#CCCl)C(C)(C)O1
InChIInChI=1S/C17H21ClO2/c1-16(2)12-15(17(3,4)20-16)19-14-10-6-5-8-13(14)9-7-11-18/h5-6,8,10,15H,11-12H2,1-4H3
InChIKeyRJBBLXSUGBDPMX-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane 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 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The IUPAC name of 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane (CID 114623599) is 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane.
What is the SMILES notation for 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The canonical SMILES for 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane is CC1(C)CC(Oc2ccccc2C#CCCl)C(C)(C)O1.
What is the InChIKey of 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The InChIKey is RJBBLXSUGBDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-16(2)12-15(17(3,4)20-16)19-14-10-6-5-8-13(14)9-7-11-18/h5-6,8,10,15H,11-12H2,1-4H3.
What are the key properties of 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane has a molecular weight of 292.81 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloroprop-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane is sourced from PubChem (CID 114623599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).