[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate

C15H27IO3Si — CID 46854982

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
SMILESC=C(C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/I
InChIInChI=1S/C15H27IO3Si/c1-12(2)10-13(19-14(17)8-9-16)11-18-20(6,7)15(3,4)5/h8-9,13H,1,10-11H2,2-7H3/b9-8+/t13-/m0/s1
InChIKeyGSUXXKXKVKNWFU-XEHSLEBBSA-N
MW410.37 g/mol
LogP4.83
Rot. Bonds7

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate (PubChem CID 46854982) has the molecular formula C15H27IO3Si and a molecular weight of 410.37 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
PubChem CID46854982
Molecular FormulaC15H27IO3Si
Molecular Weight410.37 g/mol
Exact Mass410.08
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
SMILESC=C(C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/I
InChIInChI=1S/C15H27IO3Si/c1-12(2)10-13(19-14(17)8-9-16)11-18-20(6,7)15(3,4)5/h8-9,13H,1,10-11H2,2-7H3/b9-8+/t13-/m0/s1
InChIKeyGSUXXKXKVKNWFU-XEHSLEBBSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 54.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 11323534
[(1Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-iodo-2-methylpenta-1,4-dien-3-yl] acetate
CID 11546028
[(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl] prop-2-enoate
CID 11594572
[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
CID 135076905
[(3S)-1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl] prop-2-enoate
CID 145945198
2-[Dimethyl(4-methylpent-4-enyl)silyl]oxyethyl prop-2-enoate
CID 20631232
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate
CID 11129394
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-en-2-yl] prop-2-enoate
CID 11579902
[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] prop-2-enoate
CID 11858711
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-en-2-yl] prop-2-enoate
CID 11961756
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 14378824
[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-oxiran-2-yl]but-3-enyl] prop-2-enoate
CID 46187582

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate (CID 46854982) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate is C=C(C)C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)/C=C/I.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate?
The InChIKey is GSUXXKXKVKNWFU-XEHSLEBBSA-N. The full InChI is InChI=1S/C15H27IO3Si/c1-12(2)10-13(19-14(17)8-9-16)11-18-20(6,7)15(3,4)5/h8-9,13H,1,10-11H2,2-7H3/b9-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate has a molecular weight of 410.37 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate is sourced from PubChem (CID 46854982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).