4-ethylideneoct-6-ene-2,5-dione

C10H14O2 — CID 150692290

IUPAC4-ethylideneoct-6-ene-2,5-dione
SMILESCC=CC(=O)C(=CC)CC(C)=O
InChIInChI=1S/C10H14O2/c1-4-6-10(12)9(5-2)7-8(3)11/h4-6H,7H2,1-3H3
InChIKeyJKDDSRRVIIBCLI-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds4

About 4-ethylideneoct-6-ene-2,5-dione

4-ethylideneoct-6-ene-2,5-dione (PubChem CID 150692290) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-ethylideneoct-6-ene-2,5-dione.

Molecular Properties

Compound Name4-ethylideneoct-6-ene-2,5-dione
PubChem CID150692290
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-ethylideneoct-6-ene-2,5-dione
SMILESCC=CC(=O)C(=CC)CC(C)=O
InChIInChI=1S/C10H14O2/c1-4-6-10(12)9(5-2)7-8(3)11/h4-6H,7H2,1-3H3
InChIKeyJKDDSRRVIIBCLI-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylideneoct-6-ene-2,5-dione?
The IUPAC name of 4-ethylideneoct-6-ene-2,5-dione (CID 150692290) is 4-ethylideneoct-6-ene-2,5-dione.
What is the SMILES notation for 4-ethylideneoct-6-ene-2,5-dione?
The canonical SMILES for 4-ethylideneoct-6-ene-2,5-dione is CC=CC(=O)C(=CC)CC(C)=O.
What is the InChIKey of 4-ethylideneoct-6-ene-2,5-dione?
The InChIKey is JKDDSRRVIIBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-10(12)9(5-2)7-8(3)11/h4-6H,7H2,1-3H3.
What are the key properties of 4-ethylideneoct-6-ene-2,5-dione?
4-ethylideneoct-6-ene-2,5-dione has a molecular weight of 166.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylideneoct-6-ene-2,5-dione is sourced from PubChem (CID 150692290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).