ethyl (E)-3-oxooct-4-enoate

C10H16O3 — CID 135084191

IUPACethyl (E)-3-oxooct-4-enoate
SMILESCCC/C=C/C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKeyZBUQIVSSQHVAPQ-VOTSOKGWSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About ethyl (E)-3-oxooct-4-enoate

ethyl (E)-3-oxooct-4-enoate (PubChem CID 135084191) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E)-3-oxooct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-oxooct-4-enoate
PubChem CID135084191
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-3-oxooct-4-enoate
SMILESCCC/C=C/C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+
InChIKeyZBUQIVSSQHVAPQ-VOTSOKGWSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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)-3-oxooct-4-enoate?
The IUPAC name of ethyl (E)-3-oxooct-4-enoate (CID 135084191) is ethyl (E)-3-oxooct-4-enoate.
What is the SMILES notation for ethyl (E)-3-oxooct-4-enoate?
The canonical SMILES for ethyl (E)-3-oxooct-4-enoate is CCC/C=C/C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-3-oxooct-4-enoate?
The InChIKey is ZBUQIVSSQHVAPQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h6-7H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-oxooct-4-enoate?
ethyl (E)-3-oxooct-4-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-oxooct-4-enoate is sourced from PubChem (CID 135084191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).