[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate

C17H32O2Si — CID 131748616

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C/C[Si](C)(C)C
InChIInChI=1S/C17H32O2Si/c1-13(2)15-10-9-14(3)12-16(15)19-17(18)8-7-11-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1
InChIKeyHDFVJOQPGBXDIQ-ZCZKIAQZSA-N
MW296.53 g/mol
LogP4.88
Rot. Bonds5

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate (PubChem CID 131748616) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate
PubChem CID131748616
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C/C[Si](C)(C)C
InChIInChI=1S/C17H32O2Si/c1-13(2)15-10-9-14(3)12-16(15)19-17(18)8-7-11-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1
InChIKeyHDFVJOQPGBXDIQ-ZCZKIAQZSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate (CID 131748616) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)/C=C/C[Si](C)(C)C.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate?
The InChIKey is HDFVJOQPGBXDIQ-ZCZKIAQZSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-13(2)15-10-9-14(3)12-16(15)19-17(18)8-7-11-20(4,5)6/h7-8,13-16H,9-12H2,1-6H3/b8-7+/t14-,15+,16-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate has a molecular weight of 296.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-4-trimethylsilylbut-2-enoate is sourced from PubChem (CID 131748616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).