trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate

C25H50O2Si — CID 102370562

IUPACtrans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)C[C@@H]1CC[C@@H]1C(=O)OC
InChIInChI=1S/C25H50O2Si/c1-5-8-11-14-19-28(20-15-12-9-6-2,21-16-13-10-7-3)22-23-17-18-24(23)25(26)27-4/h23-24H,5-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyHZCVNTDLGRMDAC-ZEQRLZLVSA-N
MW410.76 g/mol
LogP8.38
Rot. Bonds18

About trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate

trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate (PubChem CID 102370562) has the molecular formula C25H50O2Si and a molecular weight of 410.76 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate
PubChem CID102370562
Molecular FormulaC25H50O2Si
Molecular Weight410.76 g/mol
Exact Mass410.36
IUPAC Nametrans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)C[C@@H]1CC[C@@H]1C(=O)OC
InChIInChI=1S/C25H50O2Si/c1-5-8-11-14-19-28(20-15-12-9-6-2,21-16-13-10-7-3)22-23-17-18-24(23)25(26)27-4/h23-24H,5-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyHZCVNTDLGRMDAC-ZEQRLZLVSA-N
XLogP8.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.76
LogP ≤ 58.38
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate (CID 102370562) is trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate is CCCCCC[Si](CCCCCC)(CCCCCC)C[C@@H]1CC[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate?
The InChIKey is HZCVNTDLGRMDAC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H50O2Si/c1-5-8-11-14-19-28(20-15-12-9-6-2,21-16-13-10-7-3)22-23-17-18-24(23)25(26)27-4/h23-24H,5-22H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate?
trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate has a molecular weight of 410.76 g/mol, XLogP of 8.38, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-(trihexylsilylmethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 102370562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).