1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate

C9H14O6 — CID 134892442

IUPAC1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate
SMILESCOC(=O)CC(=O)OC(=O)OCC(C)C
InChIInChI=1S/C9H14O6/c1-6(2)5-14-9(12)15-8(11)4-7(10)13-3/h6H,4-5H2,1-3H3
InChIKeyRTZPSICLXPZBJN-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.89
Rot. Bonds4

About 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate

1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate (PubChem CID 134892442) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate
PubChem CID134892442
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate
SMILESCOC(=O)CC(=O)OC(=O)OCC(C)C
InChIInChI=1S/C9H14O6/c1-6(2)5-14-9(12)15-8(11)4-7(10)13-3/h6H,4-5H2,1-3H3
InChIKeyRTZPSICLXPZBJN-UHFFFAOYSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate 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 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate (CID 134892442) is 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate is COC(=O)CC(=O)OC(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate?
The InChIKey is RTZPSICLXPZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-6(2)5-14-9(12)15-8(11)4-7(10)13-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate?
1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate has a molecular weight of 218.20 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate is sourced from PubChem (CID 134892442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).