(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one

C54H100O5Si3 — CID 101100692

IUPAC(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCc1ccc(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C54H100O5Si3/c1-52(2,3)60(10,11)57-43-31-27-25-23-21-19-17-16-18-20-22-24-26-28-34-47-37-38-48(39-41-50(55)35-29-32-44-58-61(12,13)53(4,5)6)49(46-47)40-42-51(56)36-30-33-45-59-62(14,15)54(7,8)9/h37-42,46H,16-36,43-45H2,1-15H3/b41-39+,42-40+
InChIKeyOPRXOGOXKSGWAE-LMXNTIJMSA-N
MW913.65 g/mol
LogP17.26
Rot. Bonds34

About (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one

(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one (PubChem CID 101100692) has the molecular formula C54H100O5Si3 and a molecular weight of 913.65 g/mol. Its IUPAC name is (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one.

Molecular Properties

Compound Name(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one
PubChem CID101100692
Molecular FormulaC54H100O5Si3
Molecular Weight913.65 g/mol
Exact Mass912.69
IUPAC Name(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCc1ccc(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C54H100O5Si3/c1-52(2,3)60(10,11)57-43-31-27-25-23-21-19-17-16-18-20-22-24-26-28-34-47-37-38-48(39-41-50(55)35-29-32-44-58-61(12,13)53(4,5)6)49(46-47)40-42-51(56)36-30-33-45-59-62(14,15)54(7,8)9/h37-42,46H,16-36,43-45H2,1-15H3/b41-39+,42-40+
InChIKeyOPRXOGOXKSGWAE-LMXNTIJMSA-N
XLogP17.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.65
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one with MolForge

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Related Compounds

2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632649
2-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]acetic acid;2-[3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]phenyl]ethanol
CID 68632643
(E)-3-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenoxy]prop-2-enoic acid
CID 68533653
[5-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-2-pyridinyl]methanamine
CID 156732410
methyl 8-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-oxooct-7-enoate
CID 68710702
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127
tert-butyl-[6-[tert-butyl(dimethyl)silyl]oxyhexoxy]-dimethylsilane
CID 6430202
tert-butyl-[10-[tert-butyl(dimethyl)silyl]oxydecoxy]-dimethylsilane
CID 6430197
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
15-[tert-butyl(dimethyl)silyl]oxy-9-oxopentadecanoic acid
CID 168962220
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 86731586
ethyl (E)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]prop-2-enoate
CID 174032298

Frequently Asked Questions

What is the IUPAC name of (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one?
The IUPAC name of (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one (CID 101100692) is (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one.
What is the SMILES notation for (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one?
The canonical SMILES for (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one is CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCc1ccc(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c(/C=C/C(=O)CCCCO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one?
The InChIKey is OPRXOGOXKSGWAE-LMXNTIJMSA-N. The full InChI is InChI=1S/C54H100O5Si3/c1-52(2,3)60(10,11)57-43-31-27-25-23-21-19-17-16-18-20-22-24-26-28-34-47-37-38-48(39-41-50(55)35-29-32-44-58-61(12,13)53(4,5)6)49(46-47)40-42-51(56)36-30-33-45-59-62(14,15)54(7,8)9/h37-42,46H,16-36,43-45H2,1-15H3/b41-39+,42-40+.
What are the key properties of (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one?
(E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one has a molecular weight of 913.65 g/mol, XLogP of 17.26, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[4-[16-[tert-butyl(dimethyl)silyl]oxyhexadecyl]-2-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-3-oxohept-1-enyl]phenyl]hept-1-en-3-one is sourced from PubChem (CID 101100692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).