[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate

C14H27IO3Si — CID 14378824

IUPAC[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
SMILESCC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I
InChIInChI=1S/C14H27IO3Si/c1-11(9-15)8-13(18-12(2)16)10-17-19(6,7)14(3,4)5/h9,13H,8,10H2,1-7H3/b11-9+
InChIKeyHWBFCYDYLDNXEC-PKNBQFBNSA-N
MW398.36 g/mol
LogP4.67
Rot. Bonds6

About [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate

[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate (PubChem CID 14378824) has the molecular formula C14H27IO3Si and a molecular weight of 398.36 g/mol. Its IUPAC name is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
PubChem CID14378824
Molecular FormulaC14H27IO3Si
Molecular Weight398.36 g/mol
Exact Mass398.08
IUPAC Name[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate
SMILESCC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I
InChIInChI=1S/C14H27IO3Si/c1-11(9-15)8-13(18-12(2)16)10-17-19(6,7)14(3,4)5/h9,13H,8,10H2,1-7H3/b11-9+
InChIKeyHWBFCYDYLDNXEC-PKNBQFBNSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

[(1Z)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-iodo-2-methylpenta-1,4-dien-3-yl] acetate
CID 11546028
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
CID 46854982
[(E,3R)-6-iodo-5-methyl-1-tri(propan-2-yl)silylhex-5-en-1-yn-3-yl] acetate
CID 101457589
[1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (E)-3-iodoprop-2-enoate
CID 135076905
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodohex-5-enyl] 2,2-dimethylpropanoate
CID 11224448
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] 3-oxobutanoate
CID 14378826
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-4-enyl] 2,2-dimethylpropanoate
CID 16046607
[(1E)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-iodo-2-methylpenta-1,4-dien-3-yl] acetate
CID 101772204
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (Z)-3-iodoprop-2-enoate
CID 177450747
[(Z,2R)-5-iodo-2-triethylsilyloxypent-4-enyl] 2,2-dimethylpropanoate
CID 177519847

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate?
The IUPAC name of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate (CID 14378824) is [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate.
What is the SMILES notation for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate?
The canonical SMILES for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate is CC(=O)OC(CO[Si](C)(C)C(C)(C)C)C/C(C)=C/I.
What is the InChIKey of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate?
The InChIKey is HWBFCYDYLDNXEC-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H27IO3Si/c1-11(9-15)8-13(18-12(2)16)10-17-19(6,7)14(3,4)5/h9,13H,8,10H2,1-7H3/b11-9+.
What are the key properties of [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate?
[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate has a molecular weight of 398.36 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-iodo-4-methylpent-4-en-2-yl] acetate is sourced from PubChem (CID 14378824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).