4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one

C9H16O3 — CID 18353919

IUPAC4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one
SMILESCCC1(CC)OC(=O)OC1(C)C
InChIInChI=1S/C9H16O3/c1-5-9(6-2)8(3,4)11-7(10)12-9/h5-6H2,1-4H3
InChIKeyLNGWPLVVLGXRAS-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.49
Rot. Bonds2

About 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one

4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one (PubChem CID 18353919) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one
PubChem CID18353919
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one
SMILESCCC1(CC)OC(=O)OC1(C)C
InChIInChI=1S/C9H16O3/c1-5-9(6-2)8(3,4)11-7(10)12-9/h5-6H2,1-4H3
InChIKeyLNGWPLVVLGXRAS-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one 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 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one?
The IUPAC name of 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one (CID 18353919) is 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one?
The canonical SMILES for 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one is CCC1(CC)OC(=O)OC1(C)C.
What is the InChIKey of 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one?
The InChIKey is LNGWPLVVLGXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(6-2)8(3,4)11-7(10)12-9/h5-6H2,1-4H3.
What are the key properties of 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one?
4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one has a molecular weight of 172.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-5,5-dimethyl-1,3-dioxolan-2-one is sourced from PubChem (CID 18353919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).