4,4-dimethylundec-1-en-6-yn-5-one

C13H20O — CID 10104052

IUPAC4,4-dimethylundec-1-en-6-yn-5-one
SMILESC=CCC(C)(C)C(=O)C#CCCCC
InChIInChI=1S/C13H20O/c1-5-7-8-9-10-12(14)13(3,4)11-6-2/h6H,2,5,7-8,11H2,1,3-4H3
InChIKeyVJLOLPTYGLHHPW-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds5

About 4,4-dimethylundec-1-en-6-yn-5-one

4,4-dimethylundec-1-en-6-yn-5-one (PubChem CID 10104052) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4,4-dimethylundec-1-en-6-yn-5-one.

Molecular Properties

Compound Name4,4-dimethylundec-1-en-6-yn-5-one
PubChem CID10104052
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4,4-dimethylundec-1-en-6-yn-5-one
SMILESC=CCC(C)(C)C(=O)C#CCCCC
InChIInChI=1S/C13H20O/c1-5-7-8-9-10-12(14)13(3,4)11-6-2/h6H,2,5,7-8,11H2,1,3-4H3
InChIKeyVJLOLPTYGLHHPW-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4-dimethylundec-1-en-6-yn-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylnon-4-yn-3-one
CID 10773384
2,2-dimethyltridec-4-yn-3-one
CID 15174370
non-4-yn-3-one
CID 10887980
2,2-dimethyloct-4-yn-3-one
CID 14044073
2-hydroxy-2-methyloct-4-yn-3-one
CID 101429118
undec-6-yn-5-one
CID 11240698
1-hydroxy-2,2-dimethyldec-5-yn-4-one
CID 102020461
(Z)-5,6-bis(prop-2-enyl)dodec-5-en-7-yne
CID 102258768
3-butyl-5,5-dimethylocta-3,7-dien-2-one
CID 54316770
(2E,4E)-dodeca-2,4-dien-7-yn-6-one
CID 134857744
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
heptadec-2-ynoic acid
CID 22600366

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylundec-1-en-6-yn-5-one?
The IUPAC name of 4,4-dimethylundec-1-en-6-yn-5-one (CID 10104052) is 4,4-dimethylundec-1-en-6-yn-5-one.
What is the SMILES notation for 4,4-dimethylundec-1-en-6-yn-5-one?
The canonical SMILES for 4,4-dimethylundec-1-en-6-yn-5-one is C=CCC(C)(C)C(=O)C#CCCCC.
What is the InChIKey of 4,4-dimethylundec-1-en-6-yn-5-one?
The InChIKey is VJLOLPTYGLHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-8-9-10-12(14)13(3,4)11-6-2/h6H,2,5,7-8,11H2,1,3-4H3.
What are the key properties of 4,4-dimethylundec-1-en-6-yn-5-one?
4,4-dimethylundec-1-en-6-yn-5-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylundec-1-en-6-yn-5-one is sourced from PubChem (CID 10104052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).