1,1-diethoxynon-8-en-2-one

C13H24O3 — CID 103917650

IUPAC1,1-diethoxynon-8-en-2-one
SMILESC=CCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C13H24O3/c1-4-7-8-9-10-11-12(14)13(15-5-2)16-6-3/h4,13H,1,5-11H2,2-3H3
InChIKeyYIRXTCJKGPZSOY-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.09
Rot. Bonds11

About 1,1-diethoxynon-8-en-2-one

1,1-diethoxynon-8-en-2-one (PubChem CID 103917650) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1,1-diethoxynon-8-en-2-one.

Molecular Properties

Compound Name1,1-diethoxynon-8-en-2-one
PubChem CID103917650
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1,1-diethoxynon-8-en-2-one
SMILESC=CCCCCCC(=O)C(OCC)OCC
InChIInChI=1S/C13H24O3/c1-4-7-8-9-10-11-12(14)13(15-5-2)16-6-3/h4,13H,1,5-11H2,2-3H3
InChIKeyYIRXTCJKGPZSOY-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxynon-8-en-2-one?
The IUPAC name of 1,1-diethoxynon-8-en-2-one (CID 103917650) is 1,1-diethoxynon-8-en-2-one.
What is the SMILES notation for 1,1-diethoxynon-8-en-2-one?
The canonical SMILES for 1,1-diethoxynon-8-en-2-one is C=CCCCCCC(=O)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxynon-8-en-2-one?
The InChIKey is YIRXTCJKGPZSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-7-8-9-10-11-12(14)13(15-5-2)16-6-3/h4,13H,1,5-11H2,2-3H3.
What are the key properties of 1,1-diethoxynon-8-en-2-one?
1,1-diethoxynon-8-en-2-one has a molecular weight of 228.33 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxynon-8-en-2-one is sourced from PubChem (CID 103917650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).