ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate

C18H36O3Si — CID 11551629

IUPACethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate
SMILESC=CCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC
InChIInChI=1S/C18H36O3Si/c1-10-12-13-14-15(18(6,7)16(19)20-11-2)21-22(8,9)17(3,4)5/h10,15H,1,11-14H2,2-9H3/t15-/m1/s1
InChIKeyGBMXYKPYEOZPFZ-OAHLLOKOSA-N
MW328.57 g/mol
LogP5.32
Rot. Bonds9

About ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate

ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate (PubChem CID 11551629) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate
PubChem CID11551629
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nameethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate
SMILESC=CCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC
InChIInChI=1S/C18H36O3Si/c1-10-12-13-14-15(18(6,7)16(19)20-11-2)21-22(8,9)17(3,4)5/h10,15H,1,11-14H2,2-9H3/t15-/m1/s1
InChIKeyGBMXYKPYEOZPFZ-OAHLLOKOSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
Ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
(11Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclopentadec-11-en-2-one
CID 11727960
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
Diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
CID 19904720
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
methyl (6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoate
CID 59550953
(11Z,14Z)-methyl 3-((tert-butyldimethylsilyl)oxy)icosa-11,14-dienoate
CID 86678084
Ethyl 8-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethoxyethenyl)-2-ethyloctanoate
CID 89447722
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-enoic acid
CID 101881869

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate?
The IUPAC name of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate (CID 11551629) is ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate.
What is the SMILES notation for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate?
The canonical SMILES for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate is C=CCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate?
The InChIKey is GBMXYKPYEOZPFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-10-12-13-14-15(18(6,7)16(19)20-11-2)21-22(8,9)17(3,4)5/h10,15H,1,11-14H2,2-9H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate?
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate has a molecular weight of 328.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyloct-7-enoate is sourced from PubChem (CID 11551629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).