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

C8H12O3 — CID 11040929

IUPACethyl (E)-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/CCC=O
InChIInChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyAERNDGQPWSLYDI-GQCTYLIASA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds5

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

ethyl (E)-6-oxohex-2-enoate (PubChem CID 11040929) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl (E)-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-oxohex-2-enoate
PubChem CID11040929
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl (E)-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/CCC=O
InChIInChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyAERNDGQPWSLYDI-GQCTYLIASA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-oxohex-2-enoate?
The IUPAC name of ethyl (E)-6-oxohex-2-enoate (CID 11040929) is ethyl (E)-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (E)-6-oxohex-2-enoate?
The canonical SMILES for ethyl (E)-6-oxohex-2-enoate is CCOC(=O)/C=C/CCC=O.
What is the InChIKey of ethyl (E)-6-oxohex-2-enoate?
The InChIKey is AERNDGQPWSLYDI-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7-9/h4,6-7H,2-3,5H2,1H3/b6-4+.
What are the key properties of ethyl (E)-6-oxohex-2-enoate?
ethyl (E)-6-oxohex-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-oxohex-2-enoate is sourced from PubChem (CID 11040929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).