methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate

C14H27IO3Si — CID 15017008

IUPACmethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate
SMILESCOC(=O)CCC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27IO3Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h10-12H,7-9H2,1-6H3/b11-10+/t12-/m0/s1
InChIKeyLOENFAMPJDOMLQ-IIANPFDCSA-N
MW398.36 g/mol
LogP4.67
Rot. Bonds7

About methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate

methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate (PubChem CID 15017008) has the molecular formula C14H27IO3Si and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate
PubChem CID15017008
Molecular FormulaC14H27IO3Si
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Namemethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate
SMILESCOC(=O)CCC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27IO3Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h10-12H,7-9H2,1-6H3/b11-10+/t12-/m0/s1
InChIKeyLOENFAMPJDOMLQ-IIANPFDCSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate (CID 15017008) is methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate is COC(=O)CCC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate?
The InChIKey is LOENFAMPJDOMLQ-IIANPFDCSA-N. The full InChI is InChI=1S/C14H27IO3Si/c1-14(2,3)19(5,6)18-12(10-11-15)8-7-9-13(16)17-4/h10-12H,7-9H2,1-6H3/b11-10+/t12-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate?
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate has a molecular weight of 398.36 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodohept-6-enoate is sourced from PubChem (CID 15017008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).