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

C14H23IOSi — CID 134965624

IUPAC(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESCC1(I)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C14H23IOSi/c1-14(15)12(9-7-10-13(14)16)8-5-6-11-17(2,3)4/h12H,5,7-10H2,1-4H3/t12-,14?/m1/s1
InChIKeyVOLFPRXLUFDRHU-PUODRLBUSA-N
MW362.33 g/mol
LogP4.21
Rot. Bonds2

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

(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (PubChem CID 134965624) has the molecular formula C14H23IOSi and a molecular weight of 362.33 g/mol. Its IUPAC name is (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
PubChem CID134965624
Molecular FormulaC14H23IOSi
Molecular Weight362.33 g/mol
Exact Mass362.06
IUPAC Name(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESCC1(I)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C14H23IOSi/c1-14(15)12(9-7-10-13(14)16)8-5-6-11-17(2,3)4/h12H,5,7-10H2,1-4H3/t12-,14?/m1/s1
InChIKeyVOLFPRXLUFDRHU-PUODRLBUSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.21
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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Related Compounds

methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 101089142
trimethyl-[4-(oxiran-2-yl)but-1-ynyl]silane
CID 86086765
(3S)-3-methyl-2-methylidene-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 154721761
5-cyclopropylpent-1-ynyl(trimethyl)silane
CID 100968595
1-(4-trimethylsilylbut-3-ynyl)pyrrolidine-2,5-dione
CID 134872238
cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 90243908
3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 25260242
2-(2-trimethylsilylethynyl)cyclopentan-1-one
CID 172552152
trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
CID 10035179
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
CID 11143411
2-ethyl-2-methyl-3-(oxadiazol-5-yl)cyclohexan-1-one
CID 66692946

Frequently Asked Questions

What is the IUPAC name of (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The IUPAC name of (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (CID 134965624) is (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.
What is the SMILES notation for (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The canonical SMILES for (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is CC1(I)C(=O)CCC[C@H]1CCC#C[Si](C)(C)C.
What is the InChIKey of (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The InChIKey is VOLFPRXLUFDRHU-PUODRLBUSA-N. The full InChI is InChI=1S/C14H23IOSi/c1-14(15)12(9-7-10-13(14)16)8-5-6-11-17(2,3)4/h12H,5,7-10H2,1-4H3/t12-,14?/m1/s1.
What are the key properties of (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one has a molecular weight of 362.33 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is sourced from PubChem (CID 134965624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).