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

C9H16O3 — CID 134985824

IUPACethyl 2-(3-methylbut-2-en-2-yloxy)acetate
SMILESCCOC(=O)COC(C)=C(C)C
InChIInChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h5-6H2,1-4H3
InChIKeyZPLXSGZRQWBYQV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds4

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

ethyl 2-(3-methylbut-2-en-2-yloxy)acetate (PubChem CID 134985824) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(3-methylbut-2-en-2-yloxy)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylbut-2-en-2-yloxy)acetate
PubChem CID134985824
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(3-methylbut-2-en-2-yloxy)acetate
SMILESCCOC(=O)COC(C)=C(C)C
InChIInChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h5-6H2,1-4H3
InChIKeyZPLXSGZRQWBYQV-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylbut-2-en-2-yloxy)acetate?
The IUPAC name of ethyl 2-(3-methylbut-2-en-2-yloxy)acetate (CID 134985824) is ethyl 2-(3-methylbut-2-en-2-yloxy)acetate.
What is the SMILES notation for ethyl 2-(3-methylbut-2-en-2-yloxy)acetate?
The canonical SMILES for ethyl 2-(3-methylbut-2-en-2-yloxy)acetate is CCOC(=O)COC(C)=C(C)C.
What is the InChIKey of ethyl 2-(3-methylbut-2-en-2-yloxy)acetate?
The InChIKey is ZPLXSGZRQWBYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h5-6H2,1-4H3.
What are the key properties of ethyl 2-(3-methylbut-2-en-2-yloxy)acetate?
ethyl 2-(3-methylbut-2-en-2-yloxy)acetate has a molecular weight of 172.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbut-2-en-2-yloxy)acetate is sourced from PubChem (CID 134985824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).