(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one

C21H42O2Si — CID 102321146

IUPAC(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
SMILESCC/C=C(\CC)CCC(=O)C(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-9-12-13-15-20(23-24(7,8)21(4,5)6)19(22)17-16-18(11-3)14-10-2/h14,20H,9-13,15-17H2,1-8H3/b18-14+
InChIKeyHELMFCZQEAAKAJ-NBVRZTHBSA-N
MW354.65 g/mol
LogP7.05
Rot. Bonds12

About (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one

(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one (PubChem CID 102321146) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one.

Molecular Properties

Compound Name(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
PubChem CID102321146
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Name(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one
SMILESCC/C=C(\CC)CCC(=O)C(CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-9-12-13-15-20(23-24(7,8)21(4,5)6)19(22)17-16-18(11-3)14-10-2/h14,20H,9-13,15-17H2,1-8H3/b18-14+
InChIKeyHELMFCZQEAAKAJ-NBVRZTHBSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

9-Hydroxy-10-Oxooctadeca-12,15-dienoic acid, methyl ester, trimethylsilyl ether
CID 91696843
(12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
CID 11774600
2-(7-Oxo-8-trimethylsilyloxyoctyl)cyclopent-2-en-1-one
CID 20390498
2-(6-Oxo-7-trimethylsilyloxyheptyl)cyclopent-2-en-1-one
CID 54329444
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 57200192
5-[Tert-butyl(dimethyl)silyl]oxy-2,3-dipentylcyclopent-2-en-1-one
CID 69120837
9-[Tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoic acid
CID 73096257
(11Z,14Z)-3-((tert-butyldimethylsilyl)oxy)icosa-11,14-dienal
CID 86678085
methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoate
CID 88093056
methyl (12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoate
CID 88093210
(12Z,15Z)-4-[tert-butyl(dimethyl)silyl]oxyhenicosa-12,15-dien-2-one
CID 89431987
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-12,15-dienoate
CID 91020664

Frequently Asked Questions

What is the IUPAC name of (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one?
The IUPAC name of (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one (CID 102321146) is (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one.
What is the SMILES notation for (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one?
The canonical SMILES for (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one is CC/C=C(\CC)CCC(=O)C(CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one?
The InChIKey is HELMFCZQEAAKAJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H42O2Si/c1-9-12-13-15-20(23-24(7,8)21(4,5)6)19(22)17-16-18(11-3)14-10-2/h14,20H,9-13,15-17H2,1-8H3/b18-14+.
What are the key properties of (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one?
(E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one has a molecular weight of 354.65 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[tert-butyl(dimethyl)silyl]oxy-4-ethyltridec-3-en-7-one is sourced from PubChem (CID 102321146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).