2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one

C15H25IOSi — CID 86243351

IUPAC2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one
SMILESCC1(CCC#C[Si](C)(C)C)CCCCC(=O)C1I
InChIInChI=1S/C15H25IOSi/c1-15(11-7-8-12-18(2,3)4)10-6-5-9-13(17)14(15)16/h14H,5-7,9-11H2,1-4H3
InChIKeyLVLJWZLIKOFHQP-UHFFFAOYSA-N
MW376.35 g/mol
LogP4.60
Rot. Bonds2

About 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one

2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one (PubChem CID 86243351) has the molecular formula C15H25IOSi and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one
PubChem CID86243351
Molecular FormulaC15H25IOSi
Molecular Weight376.35 g/mol
Exact Mass376.07
IUPAC Name2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one
SMILESCC1(CCC#C[Si](C)(C)C)CCCCC(=O)C1I
InChIInChI=1S/C15H25IOSi/c1-15(11-7-8-12-18(2,3)4)10-6-5-9-13(17)14(15)16/h14H,5-7,9-11H2,1-4H3
InChIKeyLVLJWZLIKOFHQP-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one?
The IUPAC name of 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one (CID 86243351) is 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one.
What is the SMILES notation for 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one?
The canonical SMILES for 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one is CC1(CCC#C[Si](C)(C)C)CCCCC(=O)C1I.
What is the InChIKey of 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one?
The InChIKey is LVLJWZLIKOFHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25IOSi/c1-15(11-7-8-12-18(2,3)4)10-6-5-9-13(17)14(15)16/h14H,5-7,9-11H2,1-4H3.
What are the key properties of 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one?
2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one has a molecular weight of 376.35 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cycloheptan-1-one is sourced from PubChem (CID 86243351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).