4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane

C12H15ClO2 — CID 79022148

IUPAC4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane
SMILESCCc1ccc(C2OCC(CCl)O2)cc1
InChIInChI=1S/C12H15ClO2/c1-2-9-3-5-10(6-4-9)12-14-8-11(7-13)15-12/h3-6,11-12H,2,7-8H2,1H3
InChIKeyNTIGMQPDDSJBNK-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.90
Rot. Bonds3

About 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane

4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane (PubChem CID 79022148) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane
PubChem CID79022148
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane
SMILESCCc1ccc(C2OCC(CCl)O2)cc1
InChIInChI=1S/C12H15ClO2/c1-2-9-3-5-10(6-4-9)12-14-8-11(7-13)15-12/h3-6,11-12H,2,7-8H2,1H3
InChIKeyNTIGMQPDDSJBNK-UHFFFAOYSA-N
XLogP2.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.90
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 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane (CID 79022148) is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane is CCc1ccc(C2OCC(CCl)O2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane?
The InChIKey is NTIGMQPDDSJBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-2-9-3-5-10(6-4-9)12-14-8-11(7-13)15-12/h3-6,11-12H,2,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane?
4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane has a molecular weight of 226.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane is sourced from PubChem (CID 79022148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).