ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate

C12H18O3 — CID 54072099

IUPACethyl 3-(4-methylideneoxan-2-yl)but-2-enoate
SMILESC=C1CCOC(C(C)=CC(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-4-14-12(13)8-10(3)11-7-9(2)5-6-15-11/h8,11H,2,4-7H2,1,3H3
InChIKeyMHDRDQZESQEAOU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds3

About ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate

ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate (PubChem CID 54072099) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-methylideneoxan-2-yl)but-2-enoate
PubChem CID54072099
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-(4-methylideneoxan-2-yl)but-2-enoate
SMILESC=C1CCOC(C(C)=CC(=O)OCC)C1
InChIInChI=1S/C12H18O3/c1-4-14-12(13)8-10(3)11-7-9(2)5-6-15-11/h8,11H,2,4-7H2,1,3H3
InChIKeyMHDRDQZESQEAOU-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(4-methylideneoxan-2-yl)but-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 ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate?
The IUPAC name of ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate (CID 54072099) is ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate.
What is the SMILES notation for ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate?
The canonical SMILES for ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate is C=C1CCOC(C(C)=CC(=O)OCC)C1.
What is the InChIKey of ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate?
The InChIKey is MHDRDQZESQEAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-12(13)8-10(3)11-7-9(2)5-6-15-11/h8,11H,2,4-7H2,1,3H3.
What are the key properties of ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate?
ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylideneoxan-2-yl)but-2-enoate is sourced from PubChem (CID 54072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).