ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate

C12H21IO3 — CID 11624254

IUPACethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate
SMILESCCCCCC(/C=C\I)OCC(=O)OCC
InChIInChI=1S/C12H21IO3/c1-3-5-6-7-11(8-9-13)16-10-12(14)15-4-2/h8-9,11H,3-7,10H2,1-2H3/b9-8-
InChIKeyVLEAOHMBMRDMIX-HJWRWDBZSA-N
MW340.20 g/mol
LogP3.46
Rot. Bonds9

About ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate

ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate (PubChem CID 11624254) has the molecular formula C12H21IO3 and a molecular weight of 340.20 g/mol. Its IUPAC name is ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate
PubChem CID11624254
Molecular FormulaC12H21IO3
Molecular Weight340.20 g/mol
Exact Mass340.05
IUPAC Nameethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate
SMILESCCCCCC(/C=C\I)OCC(=O)OCC
InChIInChI=1S/C12H21IO3/c1-3-5-6-7-11(8-9-13)16-10-12(14)15-4-2/h8-9,11H,3-7,10H2,1-2H3/b9-8-
InChIKeyVLEAOHMBMRDMIX-HJWRWDBZSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate (CID 11624254) is ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate is CCCCCC(/C=C\I)OCC(=O)OCC.
What is the InChIKey of ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate?
The InChIKey is VLEAOHMBMRDMIX-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H21IO3/c1-3-5-6-7-11(8-9-13)16-10-12(14)15-4-2/h8-9,11H,3-7,10H2,1-2H3/b9-8-.
What are the key properties of ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate?
ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate has a molecular weight of 340.20 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-1-iodooct-1-en-3-yl]oxyacetate is sourced from PubChem (CID 11624254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).