methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate

C18H36O3Si — CID 15921989

IUPACmethyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
SMILESCCCCC(C)(/C=C/C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C18H36O3Si/c1-10-11-13-18(6,16(19)20-7)14-12-15(2)21-22(8,9)17(3,4)5/h12,14-15H,10-11,13H2,1-9H3/b14-12+
InChIKeyVHQROWYYTPIJIV-WYMLVPIESA-N
MW328.57 g/mol
LogP5.32
Rot. Bonds8

About methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate

methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate (PubChem CID 15921989) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
PubChem CID15921989
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Namemethyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
SMILESCCCCC(C)(/C=C/C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C18H36O3Si/c1-10-11-13-18(6,16(19)20-7)14-12-15(2)21-22(8,9)17(3,4)5/h12,14-15H,10-11,13H2,1-9H3/b14-12+
InChIKeyVHQROWYYTPIJIV-WYMLVPIESA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
CID 11056141
propan-2-yl 2-[(1R)-1-(3-trimethylsilylprop-1-en-2-yl)cyclopent-2-en-1-yl]acetate
CID 11055083
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
Methyl 2,2-dimethyl-4-tri(propan-2-yl)silyloxyhept-6-enoate
CID 15214222
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2-methylhex-3-enoate
CID 15921984
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
[(2R,3S,4E,6R,7S,8Z)-3,5,7-trimethyl-2-triethylsilyloxydodeca-4,8-dien-10-yn-6-yl] oct-6-ynoate
CID 49836105
(9Z,11S,12R)-11-methyl-12-[(E,4S,5R)-4-methyl-5-triethylsilyloxyhex-2-en-2-yl]-1-oxacyclododec-9-en-7-yn-2-one
CID 49836212
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
ethyl 2-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-yl]acetate
CID 134916264

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The IUPAC name of methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate (CID 15921989) is methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate.
What is the SMILES notation for methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The canonical SMILES for methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate is CCCCC(C)(/C=C/C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
The InChIKey is VHQROWYYTPIJIV-WYMLVPIESA-N. The full InChI is InChI=1S/C18H36O3Si/c1-10-11-13-18(6,16(19)20-7)14-12-15(2)21-22(8,9)17(3,4)5/h12,14-15H,10-11,13H2,1-9H3/b14-12+.
What are the key properties of methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate?
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate has a molecular weight of 328.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate is sourced from PubChem (CID 15921989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).