2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane

C16H23ClO2 — CID 22320900

IUPAC2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane
SMILESCC(C)(C)c1ccc(C2(CCCCl)OCCO2)cc1
InChIInChI=1S/C16H23ClO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12H2,1-3H3
InChIKeyQKCAEGHJJDVPDD-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.20
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane

2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane (PubChem CID 22320900) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane
PubChem CID22320900
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane
SMILESCC(C)(C)c1ccc(C2(CCCCl)OCCO2)cc1
InChIInChI=1S/C16H23ClO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12H2,1-3H3
InChIKeyQKCAEGHJJDVPDD-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.20
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-(3-chloropropyl)-1,3-dioxolane?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane (CID 22320900) is 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane is CC(C)(C)c1ccc(C2(CCCCl)OCCO2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane?
The InChIKey is QKCAEGHJJDVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-15(2,3)13-5-7-14(8-6-13)16(9-4-10-17)18-11-12-19-16/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane?
2-(4-tert-butylphenyl)-2-(3-chloropropyl)-1,3-dioxolane has a molecular weight of 282.81 g/mol, XLogP of 4.20, 4 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-(3-chloropropyl)-1,3-dioxolane is sourced from PubChem (CID 22320900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).