dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate

C9H14O5 — CID 102528867

IUPACdimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCC1CO1)C(=O)OC
InChIInChI=1S/C9H14O5/c1-12-8(10)7(9(11)13-2)4-3-6-5-14-6/h6-7H,3-5H2,1-2H3
InChIKeyDPRNUPHVYHQZQJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.13
Rot. Bonds5

About dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate

dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate (PubChem CID 102528867) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
PubChem CID102528867
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate
SMILESCOC(=O)C(CCC1CO1)C(=O)OC
InChIInChI=1S/C9H14O5/c1-12-8(10)7(9(11)13-2)4-3-6-5-14-6/h6-7H,3-5H2,1-2H3
InChIKeyDPRNUPHVYHQZQJ-UHFFFAOYSA-N
XLogP0.13
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.13
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate (CID 102528867) is dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate is COC(=O)C(CCC1CO1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
The InChIKey is DPRNUPHVYHQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-12-8(10)7(9(11)13-2)4-3-6-5-14-6/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate?
dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(oxiran-2-yl)ethyl]propanedioate is sourced from PubChem (CID 102528867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).