2-tert-butyl-1,3-dioxolan-4-one

C7H12O3 — CID 10374568

IUPAC2-tert-butyl-1,3-dioxolan-4-one
SMILESCC(C)(C)C1OCC(=O)O1
InChIInChI=1S/C7H12O3/c1-7(2,3)6-9-4-5(8)10-6/h6H,4H2,1-3H3
InChIKeyOLKBLXSXUMXQJL-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.93
Rot. Bonds

About 2-tert-butyl-1,3-dioxolan-4-one

2-tert-butyl-1,3-dioxolan-4-one (PubChem CID 10374568) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxolan-4-one
PubChem CID10374568
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-tert-butyl-1,3-dioxolan-4-one
SMILESCC(C)(C)C1OCC(=O)O1
InChIInChI=1S/C7H12O3/c1-7(2,3)6-9-4-5(8)10-6/h6H,4H2,1-3H3
InChIKeyOLKBLXSXUMXQJL-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxolan-4-one?
The IUPAC name of 2-tert-butyl-1,3-dioxolan-4-one (CID 10374568) is 2-tert-butyl-1,3-dioxolan-4-one.
What is the SMILES notation for 2-tert-butyl-1,3-dioxolan-4-one?
The canonical SMILES for 2-tert-butyl-1,3-dioxolan-4-one is CC(C)(C)C1OCC(=O)O1.
What is the InChIKey of 2-tert-butyl-1,3-dioxolan-4-one?
The InChIKey is OLKBLXSXUMXQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2,3)6-9-4-5(8)10-6/h6H,4H2,1-3H3.
What are the key properties of 2-tert-butyl-1,3-dioxolan-4-one?
2-tert-butyl-1,3-dioxolan-4-one has a molecular weight of 144.17 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxolan-4-one is sourced from PubChem (CID 10374568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).