4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane

C13H18O3 — CID 56986398

IUPAC4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESCOc1ccc(C2OC(C)(C)OC2C)cc1
InChIInChI=1S/C13H18O3/c1-9-12(16-13(2,3)15-9)10-5-7-11(14-4)8-6-10/h5-9,12H,1-4H3
InChIKeyKTBQXFKJAMUNDT-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.91
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane

4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane (PubChem CID 56986398) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
PubChem CID56986398
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
SMILESCOc1ccc(C2OC(C)(C)OC2C)cc1
InChIInChI=1S/C13H18O3/c1-9-12(16-13(2,3)15-9)10-5-7-11(14-4)8-6-10/h5-9,12H,1-4H3
InChIKeyKTBQXFKJAMUNDT-UHFFFAOYSA-N
XLogP2.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane?
The IUPAC name of 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane (CID 56986398) is 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane?
The canonical SMILES for 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane is COc1ccc(C2OC(C)(C)OC2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane?
The InChIKey is KTBQXFKJAMUNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-12(16-13(2,3)15-9)10-5-7-11(14-4)8-6-10/h5-9,12H,1-4H3.
What are the key properties of 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane?
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane has a molecular weight of 222.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane is sourced from PubChem (CID 56986398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).