2,8,8-trimethylnon-6-yn-4-one

C12H20O — CID 130478662

IUPAC2,8,8-trimethylnon-6-yn-4-one
SMILESCC(C)CC(=O)CC#CC(C)(C)C
InChIInChI=1S/C12H20O/c1-10(2)9-11(13)7-6-8-12(3,4)5/h10H,7,9H2,1-5H3
InChIKeyYJTHDDNVWFGXJC-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds3

About 2,8,8-trimethylnon-6-yn-4-one

2,8,8-trimethylnon-6-yn-4-one (PubChem CID 130478662) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,8,8-trimethylnon-6-yn-4-one.

Molecular Properties

Compound Name2,8,8-trimethylnon-6-yn-4-one
PubChem CID130478662
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,8,8-trimethylnon-6-yn-4-one
SMILESCC(C)CC(=O)CC#CC(C)(C)C
InChIInChI=1S/C12H20O/c1-10(2)9-11(13)7-6-8-12(3,4)5/h10H,7,9H2,1-5H3
InChIKeyYJTHDDNVWFGXJC-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
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 2,8,8-trimethylnon-6-yn-4-one?
The IUPAC name of 2,8,8-trimethylnon-6-yn-4-one (CID 130478662) is 2,8,8-trimethylnon-6-yn-4-one.
What is the SMILES notation for 2,8,8-trimethylnon-6-yn-4-one?
The canonical SMILES for 2,8,8-trimethylnon-6-yn-4-one is CC(C)CC(=O)CC#CC(C)(C)C.
What is the InChIKey of 2,8,8-trimethylnon-6-yn-4-one?
The InChIKey is YJTHDDNVWFGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)9-11(13)7-6-8-12(3,4)5/h10H,7,9H2,1-5H3.
What are the key properties of 2,8,8-trimethylnon-6-yn-4-one?
2,8,8-trimethylnon-6-yn-4-one has a molecular weight of 180.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,8-trimethylnon-6-yn-4-one is sourced from PubChem (CID 130478662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).