ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate

C19H35IO3Si — CID 11733324

IUPACethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CCCI)CCCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO3Si/c1-7-22-17(21)19(14-11-15-20)13-10-8-9-12-16(19)23-24(5,6)18(2,3)4/h12H,7-11,13-15H2,1-6H3
InChIKeyRDGCYWWESUKJFK-UHFFFAOYSA-N
MW466.48 g/mol
LogP6.23
Rot. Bonds7

About ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate

ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate (PubChem CID 11733324) has the molecular formula C19H35IO3Si and a molecular weight of 466.48 g/mol. Its IUPAC name is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate
PubChem CID11733324
Molecular FormulaC19H35IO3Si
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Nameethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate
SMILESCCOC(=O)C1(CCCI)CCCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H35IO3Si/c1-7-22-17(21)19(14-11-15-20)13-10-8-9-12-16(19)23-24(5,6)18(2,3)4/h12H,7-11,13-15H2,1-6H3
InChIKeyRDGCYWWESUKJFK-UHFFFAOYSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate (CID 11733324) is ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate is CCOC(=O)C1(CCCI)CCCCC=C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate?
The InChIKey is RDGCYWWESUKJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35IO3Si/c1-7-22-17(21)19(14-11-15-20)13-10-8-9-12-16(19)23-24(5,6)18(2,3)4/h12H,7-11,13-15H2,1-6H3.
What are the key properties of ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate?
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate has a molecular weight of 466.48 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[tert-butyl(dimethyl)silyl]oxy-1-(3-iodopropyl)cyclohept-2-ene-1-carboxylate is sourced from PubChem (CID 11733324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).