2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane

C17H25ClO2 — CID 20547736

IUPAC2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane
SMILESCC1OC(CCCl)(c2ccc(C(C)(C)C)cc2)OC1C
InChIInChI=1S/C17H25ClO2/c1-12-13(2)20-17(19-12,10-11-18)15-8-6-14(7-9-15)16(3,4)5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyUBFDMEASXDWWGC-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.59
Rot. Bonds3

About 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane

2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane (PubChem CID 20547736) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane
PubChem CID20547736
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane
SMILESCC1OC(CCCl)(c2ccc(C(C)(C)C)cc2)OC1C
InChIInChI=1S/C17H25ClO2/c1-12-13(2)20-17(19-12,10-11-18)15-8-6-14(7-9-15)16(3,4)5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyUBFDMEASXDWWGC-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.59
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 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane (CID 20547736) is 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane is CC1OC(CCCl)(c2ccc(C(C)(C)C)cc2)OC1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane?
The InChIKey is UBFDMEASXDWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-12-13(2)20-17(19-12,10-11-18)15-8-6-14(7-9-15)16(3,4)5/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane?
2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane has a molecular weight of 296.84 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(2-chloroethyl)-4,5-dimethyl-1,3-dioxolane is sourced from PubChem (CID 20547736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).