3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid

C9H16O4 — CID 14335629

IUPAC3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(CCC(=O)O)COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-8(2)12-6-9(3,13-8)5-4-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyDUMJRAHCDYNMFZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.39
Rot. Bonds3

About 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid

3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid (PubChem CID 14335629) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid
PubChem CID14335629
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(CCC(=O)O)COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-8(2)12-6-9(3,13-8)5-4-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyDUMJRAHCDYNMFZ-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic 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 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The IUPAC name of 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid (CID 14335629) is 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid.
What is the SMILES notation for 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The canonical SMILES for 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid is CC1(CCC(=O)O)COC(C)(C)O1.
What is the InChIKey of 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
The InChIKey is DUMJRAHCDYNMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(2)12-6-9(3,13-8)5-4-7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid?
3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propanoic acid is sourced from PubChem (CID 14335629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).