[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate

C22H39BrO3Si — CID 134885160

IUPAC[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate
SMILESCC(=O)OCCCCCCCCC/C=C/[C@@H](C#CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39BrO3Si/c1-20(24)25-19-15-13-11-9-7-8-10-12-14-16-21(17-18-23)26-27(5,6)22(2,3)4/h14,16,21H,7-13,15,19H2,1-6H3/b16-14+/t21-/m0/s1
InChIKeyODHABCVOPPQQJX-OZIPEELISA-N
MW459.54 g/mol
LogP6.97
Rot. Bonds13

About [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate

[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate (PubChem CID 134885160) has the molecular formula C22H39BrO3Si and a molecular weight of 459.54 g/mol. Its IUPAC name is [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate.

Molecular Properties

Compound Name[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate
PubChem CID134885160
Molecular FormulaC22H39BrO3Si
Molecular Weight459.54 g/mol
Exact Mass458.19
IUPAC Name[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate
SMILESCC(=O)OCCCCCCCCC/C=C/[C@@H](C#CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H39BrO3Si/c1-20(24)25-19-15-13-11-9-7-8-10-12-14-16-21(17-18-23)26-27(5,6)22(2,3)4/h14,16,21H,7-13,15,19H2,1-6H3/b16-14+/t21-/m0/s1
InChIKeyODHABCVOPPQQJX-OZIPEELISA-N
XLogP6.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.97
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625
(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
CID 135063112
[(3S)-octa-4,6-diyn-3-yl] (Z,11S)-11-[tert-butyl(dimethyl)silyl]oxypentadec-9-en-12,14-diynoate
CID 135071399
8-(Triethylsilyloxy)cyclotridec-6-enyl acetate
CID 67068113
(6-Triethylsilyloxycyclododec-4-en-1-yl) acetate
CID 67068118
(6-Triethylsilyloxycyclotridec-4-en-1-yl) acetate
CID 67068124
(E)-6-(triethylsiloxy)cyclododec-4-enyl acetate
CID 86668324
(E)-6-(triethylsilyloxy)cyclotridec-4-enyl acetate
CID 86668337
[(6Z)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate
CID 87256833
[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate
CID 87256834
[(4Z)-6-triethylsilyloxycyclotridec-4-en-1-yl] acetate
CID 140589438
[(4Z)-6-triethylsilyloxycyclododec-4-en-1-yl] acetate
CID 140589441

Frequently Asked Questions

What is the IUPAC name of [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate?
The IUPAC name of [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate (CID 134885160) is [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate.
What is the SMILES notation for [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate?
The canonical SMILES for [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate is CC(=O)OCCCCCCCCC/C=C/[C@@H](C#CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate?
The InChIKey is ODHABCVOPPQQJX-OZIPEELISA-N. The full InChI is InChI=1S/C22H39BrO3Si/c1-20(24)25-19-15-13-11-9-7-8-10-12-14-16-21(17-18-23)26-27(5,6)22(2,3)4/h14,16,21H,7-13,15,19H2,1-6H3/b16-14+/t21-/m0/s1.
What are the key properties of [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate?
[(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate has a molecular weight of 459.54 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,12S)-14-bromo-12-[tert-butyl(dimethyl)silyl]oxytetradec-10-en-13-ynyl] acetate is sourced from PubChem (CID 134885160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).