trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one

C20H34OSi — CID 11415902

IUPACtrans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one
SMILESC/C(=C\CCC#C[Si](C)(C)C)CC[C@]1(C)CC(=O)CC[C@H]1C
InChIInChI=1S/C20H34OSi/c1-17(10-8-7-9-15-22(4,5)6)13-14-20(3)16-19(21)12-11-18(20)2/h10,18H,7-8,11-14,16H2,1-6H3/b17-10+/t18-,20-/m1/s1
InChIKeyBXXBRRFUBZZBNJ-YLBLARDPSA-N
MW318.58 g/mol
LogP5.77
Rot. Bonds5

About trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one

trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one (PubChem CID 11415902) has the molecular formula C20H34OSi and a molecular weight of 318.58 g/mol. Its IUPAC name is trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one
PubChem CID11415902
Molecular FormulaC20H34OSi
Molecular Weight318.58 g/mol
Exact Mass318.24
IUPAC Nametrans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one
SMILESC/C(=C\CCC#C[Si](C)(C)C)CC[C@]1(C)CC(=O)CC[C@H]1C
InChIInChI=1S/C20H34OSi/c1-17(10-8-7-9-15-22(4,5)6)13-14-20(3)16-19(21)12-11-18(20)2/h10,18H,7-8,11-14,16H2,1-6H3/b17-10+/t18-,20-/m1/s1
InChIKeyBXXBRRFUBZZBNJ-YLBLARDPSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(t-Butyldimethylsilyl)-4-(2,2-dimethyl-6-methylene-cyclohexyl)-butan-1-one
CID 552408
3,4-Dimethyl-4-(5-trimethylsilylpent-3-ynyl)cyclohex-2-en-1-one
CID 11108154
(1S,3E,7E,11R)-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7-dien-13-one
CID 11521768
(3aS,6R,7aS)-3,3a-dimethyl-6-prop-1-en-2-yl-2-trimethylsilyl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 13095631
cis-(2R,3S)-3-methyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one
CID 57384171
trans-(2S,3R)-2,3-dimethyl-2-[(E)-3-trimethylsilylbut-2-enyl]cyclohexan-1-one
CID 132553387
(3S)-2-but-3-enyl-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 162401236
2,3,4-trimethyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-one
CID 10410233
(4aS,7R)-3,5,5,9-tetramethyl-7-trimethylsilyl-2,4a,7,8-tetrahydro-1H-benzo[7]annulen-6-one
CID 11558351
1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]-4-trimethylsilylbut-3-yn-2-one
CID 11587194
3,3-Dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-2,4,4a,5-tetrahydronaphthalen-1-one
CID 85349623
2,2-Dimethyl-6-methylidene-8a-(2-trimethylsilylethynyl)-3,4,4a,5-tetrahydronaphthalen-1-one
CID 101062045

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one (CID 11415902) is trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one is C/C(=C\CCC#C[Si](C)(C)C)CC[C@]1(C)CC(=O)CC[C@H]1C.
What is the InChIKey of trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one?
The InChIKey is BXXBRRFUBZZBNJ-YLBLARDPSA-N. The full InChI is InChI=1S/C20H34OSi/c1-17(10-8-7-9-15-22(4,5)6)13-14-20(3)16-19(21)12-11-18(20)2/h10,18H,7-8,11-14,16H2,1-6H3/b17-10+/t18-,20-/m1/s1.
What are the key properties of trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one?
trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one has a molecular weight of 318.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-3,4-dimethyl-3-[(E)-3-methyl-8-trimethylsilyloct-3-en-7-ynyl]cyclohexan-1-one is sourced from PubChem (CID 11415902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).