[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate

C26H40O2Si — CID 12036488

IUPAC[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
SMILESCCCCCC/C=C/C(=C/[Si](C)(C)C)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C26H40O2Si/c1-5-6-7-8-9-11-18-23(21-29(2,3)4)26(27)28-25-20-15-14-19-24(25)22-16-12-10-13-17-22/h10-13,16-18,21,24-25H,5-9,14-15,19-20H2,1-4H3/b18-11+,23-21-/t24-,25+/m1/s1
InChIKeyZRUYICFKYBMRSW-XCDZCAMGSA-N
MW412.69 g/mol
LogP7.59
Rot. Bonds10

About [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate

[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate (PubChem CID 12036488) has the molecular formula C26H40O2Si and a molecular weight of 412.69 g/mol. Its IUPAC name is [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate.

Molecular Properties

Compound Name[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
PubChem CID12036488
Molecular FormulaC26H40O2Si
Molecular Weight412.69 g/mol
Exact Mass412.28
IUPAC Name[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
SMILESCCCCCC/C=C/C(=C/[Si](C)(C)C)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C26H40O2Si/c1-5-6-7-8-9-11-18-23(21-29(2,3)4)26(27)28-25-20-15-14-19-24(25)22-16-12-10-13-17-22/h10-13,16-18,21,24-25H,5-9,14-15,19-20H2,1-4H3/b18-11+,23-21-/t24-,25+/m1/s1
InChIKeyZRUYICFKYBMRSW-XCDZCAMGSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.69
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate?
The IUPAC name of [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate (CID 12036488) is [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate.
What is the SMILES notation for [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate?
The canonical SMILES for [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate is CCCCCC/C=C/C(=C/[Si](C)(C)C)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1.
What is the InChIKey of [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate?
The InChIKey is ZRUYICFKYBMRSW-XCDZCAMGSA-N. The full InChI is InChI=1S/C26H40O2Si/c1-5-6-7-8-9-11-18-23(21-29(2,3)4)26(27)28-25-20-15-14-19-24(25)22-16-12-10-13-17-22/h10-13,16-18,21,24-25H,5-9,14-15,19-20H2,1-4H3/b18-11+,23-21-/t24-,25+/m1/s1.
What are the key properties of [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate?
[(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate has a molecular weight of 412.69 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-phenylcyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate is sourced from PubChem (CID 12036488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).