4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate

C12H20O5 — CID 10966755

IUPAC4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate
SMILESCOC(=O)[C@@H](C)C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7(10(14)16-6)9(8(2)13)11(15)17-12(3,4)5/h7,9H,1-6H3/t7-,9?/m0/s1
InChIKeyZYMFTGBKIMVQLV-JAVCKPHESA-N
MW244.29 g/mol
LogP1.34
Rot. Bonds4

About 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate

4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate (PubChem CID 10966755) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate
PubChem CID10966755
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate
SMILESCOC(=O)[C@@H](C)C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O5/c1-7(10(14)16-6)9(8(2)13)11(15)17-12(3,4)5/h7,9H,1-6H3/t7-,9?/m0/s1
InChIKeyZYMFTGBKIMVQLV-JAVCKPHESA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate 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-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate (CID 10966755) is 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate is COC(=O)[C@@H](C)C(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate?
The InChIKey is ZYMFTGBKIMVQLV-JAVCKPHESA-N. The full InChI is InChI=1S/C12H20O5/c1-7(10(14)16-6)9(8(2)13)11(15)17-12(3,4)5/h7,9H,1-6H3/t7-,9?/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate?
4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-3-acetyl-2-methylbutanedioate is sourced from PubChem (CID 10966755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).