5-ethoxy-2,2,7-trimethyloct-7-en-4-one

C13H24O2 — CID 59143545

IUPAC5-ethoxy-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC)C(=O)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-15-12(8-10(2)3)11(14)9-13(4,5)6/h12H,2,7-9H2,1,3-6H3
InChIKeyQFGRAAUMCBRYTG-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds6

About 5-ethoxy-2,2,7-trimethyloct-7-en-4-one

5-ethoxy-2,2,7-trimethyloct-7-en-4-one (PubChem CID 59143545) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 5-ethoxy-2,2,7-trimethyloct-7-en-4-one.

Molecular Properties

Compound Name5-ethoxy-2,2,7-trimethyloct-7-en-4-one
PubChem CID59143545
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name5-ethoxy-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC)C(=O)CC(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-15-12(8-10(2)3)11(14)9-13(4,5)6/h12H,2,7-9H2,1,3-6H3
InChIKeyQFGRAAUMCBRYTG-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
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 5-ethoxy-2,2,7-trimethyloct-7-en-4-one?
The IUPAC name of 5-ethoxy-2,2,7-trimethyloct-7-en-4-one (CID 59143545) is 5-ethoxy-2,2,7-trimethyloct-7-en-4-one.
What is the SMILES notation for 5-ethoxy-2,2,7-trimethyloct-7-en-4-one?
The canonical SMILES for 5-ethoxy-2,2,7-trimethyloct-7-en-4-one is C=C(C)CC(OCC)C(=O)CC(C)(C)C.
What is the InChIKey of 5-ethoxy-2,2,7-trimethyloct-7-en-4-one?
The InChIKey is QFGRAAUMCBRYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-15-12(8-10(2)3)11(14)9-13(4,5)6/h12H,2,7-9H2,1,3-6H3.
What are the key properties of 5-ethoxy-2,2,7-trimethyloct-7-en-4-one?
5-ethoxy-2,2,7-trimethyloct-7-en-4-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,2,7-trimethyloct-7-en-4-one is sourced from PubChem (CID 59143545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).