13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one

C36H48O3Si2 — CID 57366028

IUPAC13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one
SMILESC[Si](C)(C)C#CC(=O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=CC(=O)C#C[Si](C)(C)C)o1
InChIInChI=1S/C36H48O3Si2/c1-40(2,3)31-29-33(37)23-19-15-11-7-9-13-17-21-25-35-27-28-36(39-35)26-22-18-14-10-8-12-16-20-24-34(38)30-32-41(4,5)6/h19-20,23-24,27-28H,7-18H2,1-6H3
InChIKeyKBKHTLZIGVQCLO-UHFFFAOYSA-N
MW584.95 g/mol
LogP8.68
Rot. Bonds14

About 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one

13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one (PubChem CID 57366028) has the molecular formula C36H48O3Si2 and a molecular weight of 584.95 g/mol. Its IUPAC name is 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one.

Molecular Properties

Compound Name13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one
PubChem CID57366028
Molecular FormulaC36H48O3Si2
Molecular Weight584.95 g/mol
Exact Mass584.31
IUPAC Name13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one
SMILESC[Si](C)(C)C#CC(=O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=CC(=O)C#C[Si](C)(C)C)o1
InChIInChI=1S/C36H48O3Si2/c1-40(2,3)31-29-33(37)23-19-15-11-7-9-13-17-21-25-35-27-28-36(39-35)26-22-18-14-10-8-12-16-20-24-34(38)30-32-41(4,5)6/h19-20,23-24,27-28H,7-18H2,1-6H3
InChIKeyKBKHTLZIGVQCLO-UHFFFAOYSA-N
XLogP8.68
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one?
The IUPAC name of 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one (CID 57366028) is 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one.
What is the SMILES notation for 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one?
The canonical SMILES for 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one is C[Si](C)(C)C#CC(=O)C=CCCCCCCC#Cc1ccc(C#CCCCCCCC=CC(=O)C#C[Si](C)(C)C)o1.
What is the InChIKey of 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one?
The InChIKey is KBKHTLZIGVQCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O3Si2/c1-40(2,3)31-29-33(37)23-19-15-11-7-9-13-17-21-25-35-27-28-36(39-35)26-22-18-14-10-8-12-16-20-24-34(38)30-32-41(4,5)6/h19-20,23-24,27-28H,7-18H2,1-6H3.
What are the key properties of 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one?
13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one has a molecular weight of 584.95 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5-(11-oxo-13-trimethylsilyltridec-9-en-1,12-diynyl)furan-2-yl]-1-trimethylsilyltridec-4-en-1,12-diyn-3-one is sourced from PubChem (CID 57366028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).