4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane

C26H38Cl2O5 — CID 158553920

About 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane

4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane (PubChem CID 158553920) has the molecular formula C26H38Cl2O5 and a molecular weight of 501.49 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane
• PubChem CID: 158553920
• Molecular Formula: C26H38Cl2O5
• Molecular Weight: 501.49 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane
• SMILES: CC1(C)OCC(c2ccc(CCl)cc2)O1.COC(C)(C)C.OC[C@H](O)c1ccc(CCl)cc1
• InChI: InChI=1S/C12H15ClO2.C9H11ClO2.C5H12O/c1-12(2)14-8-11(15-12)10-5-3-9(7-13)4-6-10;10-5-7-1-3-8(4-2-7)9(12)6-11;1-5(2,3)6-4/h3-6,11H,7-8H2,1-2H3;1-4,9,11-12H,5-6H2;1-4H3/t;9-;/m.0./s1
• InChIKey: HQAXZBNKHAHVJF-QKWFRNNBSA-N
• XLogP: 6.13
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane?

The IUPAC name of 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane (CID 158553920) is 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane.

What is the SMILES notation for 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane?

The canonical SMILES for 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane is CC1(C)OCC(c2ccc(CCl)cc2)O1.COC(C)(C)C.OC[C@H](O)c1ccc(CCl)cc1.

What is the InChIKey of 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane?

The InChIKey is HQAXZBNKHAHVJF-QKWFRNNBSA-N. The full InChI is InChI=1S/C12H15ClO2.C9H11ClO2.C5H12O/c1-12(2)14-8-11(15-12)10-5-3-9(7-13)4-6-10;10-5-7-1-3-8(4-2-7)9(12)6-11;1-5(2,3)6-4/h3-6,11H,7-8H2,1-2H3;1-4,9,11-12H,5-6H2;1-4H3/t;9-;/m.0./s1.

What are the key properties of 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane?

4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane has a molecular weight of 501.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane is sourced from PubChem (CID 158553920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).