6,6-dimethyldec-9-yn-5-one

C12H20O — CID 86247441

IUPAC6,6-dimethyldec-9-yn-5-one
SMILESC#CCCC(C)(C)C(=O)CCCC
InChIInChI=1S/C12H20O/c1-5-7-9-11(13)12(3,4)10-8-6-2/h2H,5,7-10H2,1,3-4H3
InChIKeyAFICGENEEGIFDR-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.19
Rot. Bonds6

About 6,6-dimethyldec-9-yn-5-one

6,6-dimethyldec-9-yn-5-one (PubChem CID 86247441) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 6,6-dimethyldec-9-yn-5-one.

Molecular Properties

Compound Name6,6-dimethyldec-9-yn-5-one
PubChem CID86247441
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name6,6-dimethyldec-9-yn-5-one
SMILESC#CCCC(C)(C)C(=O)CCCC
InChIInChI=1S/C12H20O/c1-5-7-9-11(13)12(3,4)10-8-6-2/h2H,5,7-10H2,1,3-4H3
InChIKeyAFICGENEEGIFDR-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyldec-9-yn-5-one?
The IUPAC name of 6,6-dimethyldec-9-yn-5-one (CID 86247441) is 6,6-dimethyldec-9-yn-5-one.
What is the SMILES notation for 6,6-dimethyldec-9-yn-5-one?
The canonical SMILES for 6,6-dimethyldec-9-yn-5-one is C#CCCC(C)(C)C(=O)CCCC.
What is the InChIKey of 6,6-dimethyldec-9-yn-5-one?
The InChIKey is AFICGENEEGIFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-7-9-11(13)12(3,4)10-8-6-2/h2H,5,7-10H2,1,3-4H3.
What are the key properties of 6,6-dimethyldec-9-yn-5-one?
6,6-dimethyldec-9-yn-5-one has a molecular weight of 180.29 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyldec-9-yn-5-one is sourced from PubChem (CID 86247441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).