5-methoxyoct-7-en-4-one

C9H16O2 — CID 89018208

IUPAC5-methoxyoct-7-en-4-one
SMILESC=CCC(OC)C(=O)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(10)9(11-3)7-5-2/h5,9H,2,4,6-7H2,1,3H3
InChIKeyJALUJSLFYFFWOC-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds6

About 5-methoxyoct-7-en-4-one

5-methoxyoct-7-en-4-one (PubChem CID 89018208) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methoxyoct-7-en-4-one.

Molecular Properties

Compound Name5-methoxyoct-7-en-4-one
PubChem CID89018208
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methoxyoct-7-en-4-one
SMILESC=CCC(OC)C(=O)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(10)9(11-3)7-5-2/h5,9H,2,4,6-7H2,1,3H3
InChIKeyJALUJSLFYFFWOC-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 5-methoxyoct-7-en-4-one?
The IUPAC name of 5-methoxyoct-7-en-4-one (CID 89018208) is 5-methoxyoct-7-en-4-one.
What is the SMILES notation for 5-methoxyoct-7-en-4-one?
The canonical SMILES for 5-methoxyoct-7-en-4-one is C=CCC(OC)C(=O)CCC.
What is the InChIKey of 5-methoxyoct-7-en-4-one?
The InChIKey is JALUJSLFYFFWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(10)9(11-3)7-5-2/h5,9H,2,4,6-7H2,1,3H3.
What are the key properties of 5-methoxyoct-7-en-4-one?
5-methoxyoct-7-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyoct-7-en-4-one is sourced from PubChem (CID 89018208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).