2,2-dimethyloct-4-yn-3-one

C10H16O — CID 14044073

IUPAC2,2-dimethyloct-4-yn-3-one
SMILESCCCC#CC(=O)C(C)(C)C
InChIInChI=1S/C10H16O/c1-5-6-7-8-9(11)10(2,3)4/h5-6H2,1-4H3
InChIKeyNCBJHRBQIBJKKB-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.41
Rot. Bonds1

About 2,2-dimethyloct-4-yn-3-one

2,2-dimethyloct-4-yn-3-one (PubChem CID 14044073) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,2-dimethyloct-4-yn-3-one.

Molecular Properties

Compound Name2,2-dimethyloct-4-yn-3-one
PubChem CID14044073
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2,2-dimethyloct-4-yn-3-one
SMILESCCCC#CC(=O)C(C)(C)C
InChIInChI=1S/C10H16O/c1-5-6-7-8-9(11)10(2,3)4/h5-6H2,1-4H3
InChIKeyNCBJHRBQIBJKKB-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloct-4-yn-3-one?
The IUPAC name of 2,2-dimethyloct-4-yn-3-one (CID 14044073) is 2,2-dimethyloct-4-yn-3-one.
What is the SMILES notation for 2,2-dimethyloct-4-yn-3-one?
The canonical SMILES for 2,2-dimethyloct-4-yn-3-one is CCCC#CC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyloct-4-yn-3-one?
The InChIKey is NCBJHRBQIBJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-5-6-7-8-9(11)10(2,3)4/h5-6H2,1-4H3.
What are the key properties of 2,2-dimethyloct-4-yn-3-one?
2,2-dimethyloct-4-yn-3-one has a molecular weight of 152.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloct-4-yn-3-one is sourced from PubChem (CID 14044073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).