1-trimethylsilylheptadeca-1,4-diyn-3-one

C20H34OSi — CID 138980142

IUPAC1-trimethylsilylheptadeca-1,4-diyn-3-one
SMILESCCCCCCCCCCCCC#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C20H34OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-22(2,3)4/h5-15H2,1-4H3
InChIKeyYSGIAJAFUZFBAO-UHFFFAOYSA-N
MW318.58 g/mol
LogP5.75
Rot. Bonds10

About 1-trimethylsilylheptadeca-1,4-diyn-3-one

1-trimethylsilylheptadeca-1,4-diyn-3-one (PubChem CID 138980142) has the molecular formula C20H34OSi and a molecular weight of 318.58 g/mol. Its IUPAC name is 1-trimethylsilylheptadeca-1,4-diyn-3-one.

Molecular Properties

Compound Name1-trimethylsilylheptadeca-1,4-diyn-3-one
PubChem CID138980142
Molecular FormulaC20H34OSi
Molecular Weight318.58 g/mol
Exact Mass318.24
IUPAC Name1-trimethylsilylheptadeca-1,4-diyn-3-one
SMILESCCCCCCCCCCCCC#CC(=O)C#C[Si](C)(C)C
InChIInChI=1S/C20H34OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-22(2,3)4/h5-15H2,1-4H3
InChIKeyYSGIAJAFUZFBAO-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-trimethylsilylundec-2-yn-1-one
CID 14026722
heptadec-2-ynoic acid
CID 22600366
undec-3-yn-2-one
CID 15626863
1-trimethylsilylundec-1-yn-3-one
CID 14798469
tetradec-7-yn-6-one
CID 12537067
trimethyl(undeca-1,4-diynyl)silane
CID 11345045
pentadec-8-yn-7-one
CID 10846701
carbonic acid;tetradec-7-yne
CID 90353944
1-trimethylsilylundec-1-yn-6-one
CID 176819872
2,2-dimethyltridec-4-yn-3-one
CID 15174370
deca-1,4-diynyl(trimethyl)silane
CID 11031014
bis(copper(1+));bis(hex-1-ynyl(trimethyl)silane);oxalate
CID 173167461

Frequently Asked Questions

What is the IUPAC name of 1-trimethylsilylheptadeca-1,4-diyn-3-one?
The IUPAC name of 1-trimethylsilylheptadeca-1,4-diyn-3-one (CID 138980142) is 1-trimethylsilylheptadeca-1,4-diyn-3-one.
What is the SMILES notation for 1-trimethylsilylheptadeca-1,4-diyn-3-one?
The canonical SMILES for 1-trimethylsilylheptadeca-1,4-diyn-3-one is CCCCCCCCCCCCC#CC(=O)C#C[Si](C)(C)C.
What is the InChIKey of 1-trimethylsilylheptadeca-1,4-diyn-3-one?
The InChIKey is YSGIAJAFUZFBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-22(2,3)4/h5-15H2,1-4H3.
What are the key properties of 1-trimethylsilylheptadeca-1,4-diyn-3-one?
1-trimethylsilylheptadeca-1,4-diyn-3-one has a molecular weight of 318.58 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylheptadeca-1,4-diyn-3-one is sourced from PubChem (CID 138980142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).