ethyl 2-(2-methylbut-3-en-2-yloxy)acetate

C9H16O3 — CID 13005696

IUPACethyl 2-(2-methylbut-3-en-2-yloxy)acetate
SMILESC=CC(C)(C)OCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-5-9(3,4)12-7-8(10)11-6-2/h5H,1,6-7H2,2-4H3
InChIKeyXPEJSUPNQAVKBS-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-(2-methylbut-3-en-2-yloxy)acetate

ethyl 2-(2-methylbut-3-en-2-yloxy)acetate (PubChem CID 13005696) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(2-methylbut-3-en-2-yloxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylbut-3-en-2-yloxy)acetate
PubChem CID13005696
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(2-methylbut-3-en-2-yloxy)acetate
SMILESC=CC(C)(C)OCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-5-9(3,4)12-7-8(10)11-6-2/h5H,1,6-7H2,2-4H3
InChIKeyXPEJSUPNQAVKBS-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(2-methylbut-3-en-2-yloxy)acetate 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 2-(2-methylbut-3-en-2-yloxy)acetate?
The IUPAC name of ethyl 2-(2-methylbut-3-en-2-yloxy)acetate (CID 13005696) is ethyl 2-(2-methylbut-3-en-2-yloxy)acetate.
What is the SMILES notation for ethyl 2-(2-methylbut-3-en-2-yloxy)acetate?
The canonical SMILES for ethyl 2-(2-methylbut-3-en-2-yloxy)acetate is C=CC(C)(C)OCC(=O)OCC.
What is the InChIKey of ethyl 2-(2-methylbut-3-en-2-yloxy)acetate?
The InChIKey is XPEJSUPNQAVKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(3,4)12-7-8(10)11-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-(2-methylbut-3-en-2-yloxy)acetate?
ethyl 2-(2-methylbut-3-en-2-yloxy)acetate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylbut-3-en-2-yloxy)acetate is sourced from PubChem (CID 13005696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).