2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate

C12H20O3 — CID 88548069

IUPAC2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC1OC1CCC
InChIInChI=1S/C12H20O3/c1-4-6-10-11(15-10)7-8-14-12(13)9(3)5-2/h10-11H,3-8H2,1-2H3
InChIKeyZSVZQWCTZOWXAS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate

2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate (PubChem CID 88548069) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate.

Molecular Properties

Compound Name2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate
PubChem CID88548069
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCC1OC1CCC
InChIInChI=1S/C12H20O3/c1-4-6-10-11(15-10)7-8-14-12(13)9(3)5-2/h10-11H,3-8H2,1-2H3
InChIKeyZSVZQWCTZOWXAS-UHFFFAOYSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate 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-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate?
The IUPAC name of 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate (CID 88548069) is 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate.
What is the SMILES notation for 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate?
The canonical SMILES for 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCC1OC1CCC.
What is the InChIKey of 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate?
The InChIKey is ZSVZQWCTZOWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-10-11(15-10)7-8-14-12(13)9(3)5-2/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate?
2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyloxiran-2-yl)ethyl 2-methylidenebutanoate is sourced from PubChem (CID 88548069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).