dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate

C10H16O5 — CID 102165587

IUPACdimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate
SMILESCOC(=O)C(C)(CC1OC1C)C(=O)OC
InChIInChI=1S/C10H16O5/c1-6-7(15-6)5-10(2,8(11)13-3)9(12)14-4/h6-7H,5H2,1-4H3
InChIKeyQKXSMCBYNYAAIQ-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.52
Rot. Bonds4

About dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate

dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate (PubChem CID 102165587) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate
PubChem CID102165587
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate
SMILESCOC(=O)C(C)(CC1OC1C)C(=O)OC
InChIInChI=1S/C10H16O5/c1-6-7(15-6)5-10(2,8(11)13-3)9(12)14-4/h6-7H,5H2,1-4H3
InChIKeyQKXSMCBYNYAAIQ-UHFFFAOYSA-N
XLogP0.52
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]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 dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate (CID 102165587) is dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate is COC(=O)C(C)(CC1OC1C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate?
The InChIKey is QKXSMCBYNYAAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6-7(15-6)5-10(2,8(11)13-3)9(12)14-4/h6-7H,5H2,1-4H3.
What are the key properties of dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate?
dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(3-methyloxiran-2-yl)methyl]propanedioate is sourced from PubChem (CID 102165587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).