2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane

C13H17ClO2 — CID 82778660

IUPAC2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane
SMILESCCC1(Cc2ccccc2)OCC(CCl)O1
InChIInChI=1S/C13H17ClO2/c1-2-13(15-10-12(9-14)16-13)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyRJQTWQRWKKSLKI-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.99
Rot. Bonds4

About 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane

2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane (PubChem CID 82778660) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane
PubChem CID82778660
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane
SMILESCCC1(Cc2ccccc2)OCC(CCl)O1
InChIInChI=1S/C13H17ClO2/c1-2-13(15-10-12(9-14)16-13)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyRJQTWQRWKKSLKI-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.99
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-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane?
The IUPAC name of 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane (CID 82778660) is 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane.
What is the SMILES notation for 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane?
The canonical SMILES for 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane is CCC1(Cc2ccccc2)OCC(CCl)O1.
What is the InChIKey of 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane?
The InChIKey is RJQTWQRWKKSLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-13(15-10-12(9-14)16-13)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane?
2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane has a molecular weight of 240.73 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(chloromethyl)-2-ethyl-1,3-dioxolane is sourced from PubChem (CID 82778660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).