methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate

C14H27BrO3Si — CID 89058029

IUPACmethyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
SMILESCOC(=O)CCC[C@H](/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27BrO3Si/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-/m1/s1
InChIKeyHPEHLGHMRJYNOJ-HCRIHEDKSA-N
MW351.36 g/mol
LogP4.63
Rot. Bonds7

About methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate

methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate (PubChem CID 89058029) has the molecular formula C14H27BrO3Si and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
PubChem CID89058029
Molecular FormulaC14H27BrO3Si
Molecular Weight351.36 g/mol
Exact Mass350.09
IUPAC Namemethyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
SMILESCOC(=O)CCC[C@H](/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H27BrO3Si/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-/m1/s1
InChIKeyHPEHLGHMRJYNOJ-HCRIHEDKSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-tributylstannylhept-6-enoate
CID 57407910
methyl (E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-7-enoate
CID 168934245
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463532
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
CID 56958097
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
methyl 16-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526817
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
methyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-oxo-6-oxabicyclo[3.1.0]hexan-2-yl]-7-hydroxyheptanoate
CID 57164428
methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The IUPAC name of methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate (CID 89058029) is methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate.
What is the SMILES notation for methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The canonical SMILES for methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate is COC(=O)CCC[C@H](/C=C/Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The InChIKey is HPEHLGHMRJYNOJ-HCRIHEDKSA-N. The full InChI is InChI=1S/C14H27BrO3Si/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-/m1/s1.
What are the key properties of methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate has a molecular weight of 351.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-7-bromo-5-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate is sourced from PubChem (CID 89058029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).