4,4-dimethylnon-1-en-5-one

C11H20O — CID 11446559

IUPAC4,4-dimethylnon-1-en-5-one
SMILESC=CCC(C)(C)C(=O)CCCC
InChIInChI=1S/C11H20O/c1-5-7-8-10(12)11(3,4)9-6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyYTDXSVSITOGXOH-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds6

About 4,4-dimethylnon-1-en-5-one

4,4-dimethylnon-1-en-5-one (PubChem CID 11446559) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4,4-dimethylnon-1-en-5-one.

Molecular Properties

Compound Name4,4-dimethylnon-1-en-5-one
PubChem CID11446559
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4,4-dimethylnon-1-en-5-one
SMILESC=CCC(C)(C)C(=O)CCCC
InChIInChI=1S/C11H20O/c1-5-7-8-10(12)11(3,4)9-6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyYTDXSVSITOGXOH-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,4-dimethylnon-1-en-5-one?
The IUPAC name of 4,4-dimethylnon-1-en-5-one (CID 11446559) is 4,4-dimethylnon-1-en-5-one.
What is the SMILES notation for 4,4-dimethylnon-1-en-5-one?
The canonical SMILES for 4,4-dimethylnon-1-en-5-one is C=CCC(C)(C)C(=O)CCCC.
What is the InChIKey of 4,4-dimethylnon-1-en-5-one?
The InChIKey is YTDXSVSITOGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-5-7-8-10(12)11(3,4)9-6-2/h6H,2,5,7-9H2,1,3-4H3.
What are the key properties of 4,4-dimethylnon-1-en-5-one?
4,4-dimethylnon-1-en-5-one has a molecular weight of 168.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylnon-1-en-5-one is sourced from PubChem (CID 11446559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).