ethyl 2-pent-4-enoxyacetate

C9H16O3 — CID 13005698

IUPACethyl 2-pent-4-enoxyacetate
SMILESC=CCCCOCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-11-8-9(10)12-4-2/h3H,1,4-8H2,2H3
InChIKeyXMQCICTUZYQXFQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About ethyl 2-pent-4-enoxyacetate

ethyl 2-pent-4-enoxyacetate (PubChem CID 13005698) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-pent-4-enoxyacetate.

Molecular Properties

Compound Nameethyl 2-pent-4-enoxyacetate
PubChem CID13005698
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-pent-4-enoxyacetate
SMILESC=CCCCOCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-11-8-9(10)12-4-2/h3H,1,4-8H2,2H3
InChIKeyXMQCICTUZYQXFQ-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pent-4-enoxyacetate?
The IUPAC name of ethyl 2-pent-4-enoxyacetate (CID 13005698) is ethyl 2-pent-4-enoxyacetate.
What is the SMILES notation for ethyl 2-pent-4-enoxyacetate?
The canonical SMILES for ethyl 2-pent-4-enoxyacetate is C=CCCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-pent-4-enoxyacetate?
The InChIKey is XMQCICTUZYQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-11-8-9(10)12-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 2-pent-4-enoxyacetate?
ethyl 2-pent-4-enoxyacetate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pent-4-enoxyacetate is sourced from PubChem (CID 13005698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).