3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one

C16H26OSi — CID 11108154

IUPAC3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)CCC#CC[Si](C)(C)C
InChIInChI=1S/C16H26OSi/c1-14-13-15(17)9-11-16(14,2)10-7-6-8-12-18(3,4)5/h13H,7,9-12H2,1-5H3
InChIKeyBDXBHFREIAPFHR-UHFFFAOYSA-N
MW262.47 g/mol
LogP4.42
Rot. Bonds3

About 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one

3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one (PubChem CID 11108154) has the molecular formula C16H26OSi and a molecular weight of 262.47 g/mol. Its IUPAC name is 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
PubChem CID11108154
Molecular FormulaC16H26OSi
Molecular Weight262.47 g/mol
Exact Mass262.18
IUPAC Name3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
SMILESCC1=CC(=O)CCC1(C)CCC#CC[Si](C)(C)C
InChIInChI=1S/C16H26OSi/c1-14-13-15(17)9-11-16(14,2)10-7-6-8-12-18(3,4)5/h13H,7,9-12H2,1-5H3
InChIKeyBDXBHFREIAPFHR-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one?
The IUPAC name of 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one (CID 11108154) is 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one?
The canonical SMILES for 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one is CC1=CC(=O)CCC1(C)CCC#CC[Si](C)(C)C.
What is the InChIKey of 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one?
The InChIKey is BDXBHFREIAPFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OSi/c1-14-13-15(17)9-11-16(14,2)10-7-6-8-12-18(3,4)5/h13H,7,9-12H2,1-5H3.
What are the key properties of 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one?
3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one has a molecular weight of 262.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11108154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).