5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid

C8H12O5 — CID 69371031

IUPAC5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)C1OC(=O)OC1C(=O)O
InChIInChI=1S/C8H12O5/c1-8(2,3)5-4(6(9)10)12-7(11)13-5/h4-5H,1-3H3,(H,9,10)
InChIKeyUMHSPMLGXMDUAW-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.02
Rot. Bonds1

About 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid

5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid (PubChem CID 69371031) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid
PubChem CID69371031
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)C1OC(=O)OC1C(=O)O
InChIInChI=1S/C8H12O5/c1-8(2,3)5-4(6(9)10)12-7(11)13-5/h4-5H,1-3H3,(H,9,10)
InChIKeyUMHSPMLGXMDUAW-UHFFFAOYSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid (CID 69371031) is 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid is CC(C)(C)C1OC(=O)OC1C(=O)O.
What is the InChIKey of 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid?
The InChIKey is UMHSPMLGXMDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-8(2,3)5-4(6(9)10)12-7(11)13-5/h4-5H,1-3H3,(H,9,10).
What are the key properties of 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid?
5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-oxo-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 69371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).