ethyl (E)-3-oxooct-6-enoate

C10H16O3 — CID 12737991

IUPACethyl (E)-3-oxooct-6-enoate
SMILESC/C=C/CCC(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyDMSDXNQHYGEMAY-HWKANZROSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About ethyl (E)-3-oxooct-6-enoate

ethyl (E)-3-oxooct-6-enoate (PubChem CID 12737991) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E)-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-3-oxooct-6-enoate
PubChem CID12737991
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E)-3-oxooct-6-enoate
SMILESC/C=C/CCC(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyDMSDXNQHYGEMAY-HWKANZROSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-oxooct-6-enoate?
The IUPAC name of ethyl (E)-3-oxooct-6-enoate (CID 12737991) is ethyl (E)-3-oxooct-6-enoate.
What is the SMILES notation for ethyl (E)-3-oxooct-6-enoate?
The canonical SMILES for ethyl (E)-3-oxooct-6-enoate is C/C=C/CCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-3-oxooct-6-enoate?
The InChIKey is DMSDXNQHYGEMAY-HWKANZROSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of ethyl (E)-3-oxooct-6-enoate?
ethyl (E)-3-oxooct-6-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-6-enoate is sourced from PubChem (CID 12737991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).