4-ethoxyhept-5-en-2-one

C9H16O2 — CID 154183671

IUPAC4-ethoxyhept-5-en-2-one
SMILESCC=CC(CC(C)=O)OCC
InChIInChI=1S/C9H16O2/c1-4-6-9(11-5-2)7-8(3)10/h4,6,9H,5,7H2,1-3H3
InChIKeyDBIUVIIXDHTOHJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 4-ethoxyhept-5-en-2-one

4-ethoxyhept-5-en-2-one (PubChem CID 154183671) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-ethoxyhept-5-en-2-one.

Molecular Properties

Compound Name4-ethoxyhept-5-en-2-one
PubChem CID154183671
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-ethoxyhept-5-en-2-one
SMILESCC=CC(CC(C)=O)OCC
InChIInChI=1S/C9H16O2/c1-4-6-9(11-5-2)7-8(3)10/h4,6,9H,5,7H2,1-3H3
InChIKeyDBIUVIIXDHTOHJ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxyhept-5-en-2-one?
The IUPAC name of 4-ethoxyhept-5-en-2-one (CID 154183671) is 4-ethoxyhept-5-en-2-one.
What is the SMILES notation for 4-ethoxyhept-5-en-2-one?
The canonical SMILES for 4-ethoxyhept-5-en-2-one is CC=CC(CC(C)=O)OCC.
What is the InChIKey of 4-ethoxyhept-5-en-2-one?
The InChIKey is DBIUVIIXDHTOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-9(11-5-2)7-8(3)10/h4,6,9H,5,7H2,1-3H3.
What are the key properties of 4-ethoxyhept-5-en-2-one?
4-ethoxyhept-5-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyhept-5-en-2-one is sourced from PubChem (CID 154183671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).