2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid

C12H20O5 — CID 58501712

IUPAC2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-12(2)7-8(4-5-17-12)9(11(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyZDKOWCQCOWMFGA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds4

About 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid

2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid (PubChem CID 58501712) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid
PubChem CID58501712
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)C1CCOC(C)(C)C1
InChIInChI=1S/C12H20O5/c1-12(2)7-8(4-5-17-12)9(11(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyZDKOWCQCOWMFGA-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic 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 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid (CID 58501712) is 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid is COC(=O)CC(C(=O)O)C1CCOC(C)(C)C1.
What is the InChIKey of 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid?
The InChIKey is ZDKOWCQCOWMFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2)7-8(4-5-17-12)9(11(14)15)6-10(13)16-3/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid?
2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyloxan-4-yl)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 58501712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).