dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate

C14H25IO4Si — CID 85305919

IUPACdimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CI)C(C[Si](C)(C)C)C1
InChIInChI=1S/C14H25IO4Si/c1-18-12(16)14(13(17)19-2)6-10(8-15)11(7-14)9-20(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyXWAVAYOEACOROX-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.12
Rot. Bonds5

About dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate

dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 85305919) has the molecular formula C14H25IO4Si and a molecular weight of 412.34 g/mol. Its IUPAC name is dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
PubChem CID85305919
Molecular FormulaC14H25IO4Si
Molecular Weight412.34 g/mol
Exact Mass412.06
IUPAC Namedimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CI)C(C[Si](C)(C)C)C1
InChIInChI=1S/C14H25IO4Si/c1-18-12(16)14(13(17)19-2)6-10(8-15)11(7-14)9-20(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyXWAVAYOEACOROX-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate (CID 85305919) is dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CI)C(C[Si](C)(C)C)C1.
What is the InChIKey of dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is XWAVAYOEACOROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25IO4Si/c1-18-12(16)14(13(17)19-2)6-10(8-15)11(7-14)9-20(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate?
dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 412.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(iodomethyl)-4-(trimethylsilylmethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 85305919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).