2,2-dimethyldeca-5,7,9-triyn-3-one

C12H12O — CID 58109872

IUPAC2,2-dimethyldeca-5,7,9-triyn-3-one
SMILESC#CC#CC#CCC(=O)C(C)(C)C
InChIInChI=1S/C12H12O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h1H,10H2,2-4H3
InChIKeyPFXDJUZNVAJOIR-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.63
Rot. Bonds1

About 2,2-dimethyldeca-5,7,9-triyn-3-one

2,2-dimethyldeca-5,7,9-triyn-3-one (PubChem CID 58109872) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 2,2-dimethyldeca-5,7,9-triyn-3-one.

Molecular Properties

Compound Name2,2-dimethyldeca-5,7,9-triyn-3-one
PubChem CID58109872
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name2,2-dimethyldeca-5,7,9-triyn-3-one
SMILESC#CC#CC#CCC(=O)C(C)(C)C
InChIInChI=1S/C12H12O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h1H,10H2,2-4H3
InChIKeyPFXDJUZNVAJOIR-UHFFFAOYSA-N
XLogP1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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formic acid;8-methylnon-8-en-1,3,5-triyne;molecular hydrogen
CID 162174353
19-methoxynonadeca-1,3,5,7,9,11,13,15,17-nonayne
CID 122578573
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 58354334
nonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189-pentanonacontayne
CID 123701595
hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne
CID 23590172
3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
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octadeca-1,3,5,7,10,12,14,16-octayne
CID 59330718

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyldeca-5,7,9-triyn-3-one?
The IUPAC name of 2,2-dimethyldeca-5,7,9-triyn-3-one (CID 58109872) is 2,2-dimethyldeca-5,7,9-triyn-3-one.
What is the SMILES notation for 2,2-dimethyldeca-5,7,9-triyn-3-one?
The canonical SMILES for 2,2-dimethyldeca-5,7,9-triyn-3-one is C#CC#CC#CCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyldeca-5,7,9-triyn-3-one?
The InChIKey is PFXDJUZNVAJOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-5-6-7-8-9-10-11(13)12(2,3)4/h1H,10H2,2-4H3.
What are the key properties of 2,2-dimethyldeca-5,7,9-triyn-3-one?
2,2-dimethyldeca-5,7,9-triyn-3-one has a molecular weight of 172.23 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyldeca-5,7,9-triyn-3-one is sourced from PubChem (CID 58109872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).