cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

C16H30O2Si — CID 134939454

IUPACcis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESC=CCC[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,13,15H,1,8-12H2,2-6H3/t13-,15-/m1/s1
InChIKeyQVCJIPWVHQKYPL-UKRRQHHQSA-N
MW282.50 g/mol
LogP4.71
Rot. Bonds5

About cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (PubChem CID 134939454) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
PubChem CID134939454
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Namecis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESC=CCC[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,13,15H,1,8-12H2,2-6H3/t13-,15-/m1/s1
InChIKeyQVCJIPWVHQKYPL-UKRRQHHQSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-3-methylcyclohexan-1-one
CID 11507286
5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11161862
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]cyclohexan-1-one
CID 10833676
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 19042234
(3R)-3-(6-methyl-6-trimethylsilyloxyhept-2-enyl)-4-trimethylsilyloxycyclohexan-1-one
CID 53864551
3-[3-[Tert-butyl(dimethyl)silyl]oxydec-1-enyl]cyclohexan-1-one
CID 53918542
3-[3-[Tert-butyl(dimethyl)silyl]oxyundec-1-enyl]cyclohexan-1-one
CID 54278448
trans-(3R,4S)-3-[(Z)-6-methyl-6-trimethylsilyloxyhept-2-enyl]-4-trimethylsilyloxycyclohexan-1-one
CID 59054891
1-[Tert-butyl(dimethyl)silyl]oxy-3-methylnon-8-en-4-one
CID 59412255
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one
CID 69212138
trans-(3R,4S)-3-(6-methyl-6-trimethylsilyloxyhept-2-enyl)-4-trimethylsilyloxycyclohexan-1-one
CID 90972005

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The IUPAC name of cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (CID 134939454) is cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.
What is the SMILES notation for cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The canonical SMILES for cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is C=CCC[C@@H]1CC(=O)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The InChIKey is QVCJIPWVHQKYPL-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-7-8-9-13-12-14(17)10-11-15(13)18-19(5,6)16(2,3)4/h7,13,15H,1,8-12H2,2-6H3/t13-,15-/m1/s1.
What are the key properties of cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-3-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is sourced from PubChem (CID 134939454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).