(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate

C11H18O3 — CID 54027187

IUPAC(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)OC1CCC
InChIInChI=1S/C11H18O3/c1-4-7-9-11(6-3,14-9)8-13-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyLDAJEQRMVISPDQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate

(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate (PubChem CID 54027187) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate
PubChem CID54027187
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)OC1CCC
InChIInChI=1S/C11H18O3/c1-4-7-9-11(6-3,14-9)8-13-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyLDAJEQRMVISPDQ-UHFFFAOYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate 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-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate?
The IUPAC name of (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate (CID 54027187) is (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate.
What is the SMILES notation for (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate?
The canonical SMILES for (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate is C=CC(=O)OCC1(CC)OC1CCC.
What is the InChIKey of (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate?
The InChIKey is LDAJEQRMVISPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7-9-11(6-3,14-9)8-13-10(12)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate?
(2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-propyloxiran-2-yl)methyl prop-2-enoate is sourced from PubChem (CID 54027187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).