ethyl 2-(3-methylbut-1-en-2-yloxy)acetate

C9H16O3 — CID 15560825

IUPACethyl 2-(3-methylbut-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OCC)C(C)C
InChIInChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h7H,4-6H2,1-3H3
InChIKeyVQVUOYJLHKGYIX-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.74
Rot. Bonds5

About ethyl 2-(3-methylbut-1-en-2-yloxy)acetate

ethyl 2-(3-methylbut-1-en-2-yloxy)acetate (PubChem CID 15560825) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(3-methylbut-1-en-2-yloxy)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methylbut-1-en-2-yloxy)acetate
PubChem CID15560825
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(3-methylbut-1-en-2-yloxy)acetate
SMILESC=C(OCC(=O)OCC)C(C)C
InChIInChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h7H,4-6H2,1-3H3
InChIKeyVQVUOYJLHKGYIX-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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-1-en-2-yloxy)acetate?
The IUPAC name of ethyl 2-(3-methylbut-1-en-2-yloxy)acetate (CID 15560825) is ethyl 2-(3-methylbut-1-en-2-yloxy)acetate.
What is the SMILES notation for ethyl 2-(3-methylbut-1-en-2-yloxy)acetate?
The canonical SMILES for ethyl 2-(3-methylbut-1-en-2-yloxy)acetate is C=C(OCC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-(3-methylbut-1-en-2-yloxy)acetate?
The InChIKey is VQVUOYJLHKGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-11-9(10)6-12-8(4)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(3-methylbut-1-en-2-yloxy)acetate?
ethyl 2-(3-methylbut-1-en-2-yloxy)acetate has a molecular weight of 172.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylbut-1-en-2-yloxy)acetate is sourced from PubChem (CID 15560825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).