ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate

C9H16O3 — CID 134931946

IUPACethyl 2-[(E)-pent-2-en-2-yl]oxyacetate
SMILESCC/C=C(\C)OCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-6-8(3)12-7-9(10)11-5-2/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyLYJIUGPTNSCSGB-SOFGYWHQSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate

ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate (PubChem CID 134931946) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-pent-2-en-2-yl]oxyacetate
PubChem CID134931946
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-[(E)-pent-2-en-2-yl]oxyacetate
SMILESCC/C=C(\C)OCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-6-8(3)12-7-9(10)11-5-2/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyLYJIUGPTNSCSGB-SOFGYWHQSA-N
XLogP1.88
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 ≤ 51.88
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-[(E)-pent-2-en-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate (CID 134931946) is ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate is CC/C=C(\C)OCC(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate?
The InChIKey is LYJIUGPTNSCSGB-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-8(3)12-7-9(10)11-5-2/h6H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate?
ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate has a molecular weight of 172.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-pent-2-en-2-yl]oxyacetate is sourced from PubChem (CID 134931946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).