ethyl (E)-6-ethoxy-2-oxohex-3-enoate

C10H16O4 — CID 125476715

IUPACethyl (E)-6-ethoxy-2-oxohex-3-enoate
SMILESCCOCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-13-8-6-5-7-9(11)10(12)14-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyPYXAYYJIXASFCP-FNORWQNLSA-N
MW200.23 g/mol
LogP1.10
Rot. Bonds7

About ethyl (E)-6-ethoxy-2-oxohex-3-enoate

ethyl (E)-6-ethoxy-2-oxohex-3-enoate (PubChem CID 125476715) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E)-6-ethoxy-2-oxohex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-6-ethoxy-2-oxohex-3-enoate
PubChem CID125476715
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E)-6-ethoxy-2-oxohex-3-enoate
SMILESCCOCC/C=C/C(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-13-8-6-5-7-9(11)10(12)14-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyPYXAYYJIXASFCP-FNORWQNLSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-ethoxy-2-oxohex-3-enoate?
The IUPAC name of ethyl (E)-6-ethoxy-2-oxohex-3-enoate (CID 125476715) is ethyl (E)-6-ethoxy-2-oxohex-3-enoate.
What is the SMILES notation for ethyl (E)-6-ethoxy-2-oxohex-3-enoate?
The canonical SMILES for ethyl (E)-6-ethoxy-2-oxohex-3-enoate is CCOCC/C=C/C(=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-6-ethoxy-2-oxohex-3-enoate?
The InChIKey is PYXAYYJIXASFCP-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-13-8-6-5-7-9(11)10(12)14-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-6-ethoxy-2-oxohex-3-enoate?
ethyl (E)-6-ethoxy-2-oxohex-3-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-ethoxy-2-oxohex-3-enoate is sourced from PubChem (CID 125476715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).