6-ethoxyhept-6-ene-2,4-dione

C9H14O3 — CID 135270970

IUPAC6-ethoxyhept-6-ene-2,4-dione
SMILESC=C(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C9H14O3/c1-4-12-8(3)6-9(11)5-7(2)10/h3-6H2,1-2H3
InChIKeyRCYXDFMCJBDGQJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About 6-ethoxyhept-6-ene-2,4-dione

6-ethoxyhept-6-ene-2,4-dione (PubChem CID 135270970) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-ethoxyhept-6-ene-2,4-dione.

Molecular Properties

Compound Name6-ethoxyhept-6-ene-2,4-dione
PubChem CID135270970
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-ethoxyhept-6-ene-2,4-dione
SMILESC=C(CC(=O)CC(C)=O)OCC
InChIInChI=1S/C9H14O3/c1-4-12-8(3)6-9(11)5-7(2)10/h3-6H2,1-2H3
InChIKeyRCYXDFMCJBDGQJ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxyhept-6-ene-2,4-dione?
The IUPAC name of 6-ethoxyhept-6-ene-2,4-dione (CID 135270970) is 6-ethoxyhept-6-ene-2,4-dione.
What is the SMILES notation for 6-ethoxyhept-6-ene-2,4-dione?
The canonical SMILES for 6-ethoxyhept-6-ene-2,4-dione is C=C(CC(=O)CC(C)=O)OCC.
What is the InChIKey of 6-ethoxyhept-6-ene-2,4-dione?
The InChIKey is RCYXDFMCJBDGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-12-8(3)6-9(11)5-7(2)10/h3-6H2,1-2H3.
What are the key properties of 6-ethoxyhept-6-ene-2,4-dione?
6-ethoxyhept-6-ene-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxyhept-6-ene-2,4-dione is sourced from PubChem (CID 135270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).