5-ethoxyhept-5-ene-2,4-dione

C9H14O3 — CID 118363172

IUPAC5-ethoxyhept-5-ene-2,4-dione
SMILESCC=C(OCC)C(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-9(12-5-2)8(11)6-7(3)10/h4H,5-6H2,1-3H3
InChIKeyPVBBXIVCALDXOY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About 5-ethoxyhept-5-ene-2,4-dione

5-ethoxyhept-5-ene-2,4-dione (PubChem CID 118363172) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-ethoxyhept-5-ene-2,4-dione.

Molecular Properties

Compound Name5-ethoxyhept-5-ene-2,4-dione
PubChem CID118363172
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-ethoxyhept-5-ene-2,4-dione
SMILESCC=C(OCC)C(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-9(12-5-2)8(11)6-7(3)10/h4H,5-6H2,1-3H3
InChIKeyPVBBXIVCALDXOY-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxyhept-5-ene-2,4-dione?
The IUPAC name of 5-ethoxyhept-5-ene-2,4-dione (CID 118363172) is 5-ethoxyhept-5-ene-2,4-dione.
What is the SMILES notation for 5-ethoxyhept-5-ene-2,4-dione?
The canonical SMILES for 5-ethoxyhept-5-ene-2,4-dione is CC=C(OCC)C(=O)CC(C)=O.
What is the InChIKey of 5-ethoxyhept-5-ene-2,4-dione?
The InChIKey is PVBBXIVCALDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(12-5-2)8(11)6-7(3)10/h4H,5-6H2,1-3H3.
What are the key properties of 5-ethoxyhept-5-ene-2,4-dione?
5-ethoxyhept-5-ene-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxyhept-5-ene-2,4-dione is sourced from PubChem (CID 118363172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).