4-tert-butyl-5-methyl-1,3-dioxolan-2-one

C8H14O3 — CID 54246784

IUPAC4-tert-butyl-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1C(C)(C)C
InChIInChI=1S/C8H14O3/c1-5-6(8(2,3)4)11-7(9)10-5/h5-6H,1-4H3
InChIKeyANGHAGHSXMFVIY-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.96
Rot. Bonds

About 4-tert-butyl-5-methyl-1,3-dioxolan-2-one

4-tert-butyl-5-methyl-1,3-dioxolan-2-one (PubChem CID 54246784) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-tert-butyl-5-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-tert-butyl-5-methyl-1,3-dioxolan-2-one
PubChem CID54246784
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-tert-butyl-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1C(C)(C)C
InChIInChI=1S/C8H14O3/c1-5-6(8(2,3)4)11-7(9)10-5/h5-6H,1-4H3
InChIKeyANGHAGHSXMFVIY-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methyl-1,3-dioxolan-2-one?
The IUPAC name of 4-tert-butyl-5-methyl-1,3-dioxolan-2-one (CID 54246784) is 4-tert-butyl-5-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-tert-butyl-5-methyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-tert-butyl-5-methyl-1,3-dioxolan-2-one is CC1OC(=O)OC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methyl-1,3-dioxolan-2-one?
The InChIKey is ANGHAGHSXMFVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-6(8(2,3)4)11-7(9)10-5/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-5-methyl-1,3-dioxolan-2-one?
4-tert-butyl-5-methyl-1,3-dioxolan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 54246784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).