2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane

C20H32O3 — CID 83958252

IUPAC2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane
SMILESCCCC1(c2ccc(OCC(C)C)c(C(C)(C)C)c2)OCCO1
InChIInChI=1S/C20H32O3/c1-7-10-20(22-11-12-23-20)16-8-9-18(21-14-15(2)3)17(13-16)19(4,5)6/h8-9,13,15H,7,10-12,14H2,1-6H3
InChIKeyZZAXXSOZNISZMC-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane

2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane (PubChem CID 83958252) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane
PubChem CID83958252
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane
SMILESCCCC1(c2ccc(OCC(C)C)c(C(C)(C)C)c2)OCCO1
InChIInChI=1S/C20H32O3/c1-7-10-20(22-11-12-23-20)16-8-9-18(21-14-15(2)3)17(13-16)19(4,5)6/h8-9,13,15H,7,10-12,14H2,1-6H3
InChIKeyZZAXXSOZNISZMC-UHFFFAOYSA-N
XLogP5.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane?
The IUPAC name of 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane (CID 83958252) is 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane?
The canonical SMILES for 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane is CCCC1(c2ccc(OCC(C)C)c(C(C)(C)C)c2)OCCO1.
What is the InChIKey of 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane?
The InChIKey is ZZAXXSOZNISZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-10-20(22-11-12-23-20)16-8-9-18(21-14-15(2)3)17(13-16)19(4,5)6/h8-9,13,15H,7,10-12,14H2,1-6H3.
What are the key properties of 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane?
2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane has a molecular weight of 320.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(2-methylpropoxy)phenyl]-2-propyl-1,3-dioxolane is sourced from PubChem (CID 83958252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).