(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one

C19H31BrO2Si — CID 11211717

IUPAC(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one
SMILESC=C(C)C(=O)/C=C(\C)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31BrO2Si/c1-15(2)18(21)14-16(3)13-17(11-9-10-12-20)22-23(7,8)19(4,5)6/h9-12,14,17H,1,13H2,2-8H3/b11-9+,12-10+,16-14+/t17-/m0/s1
InChIKeyKKODJCCMXYMNFL-UVHDBKGBSA-N
MW399.45 g/mol
LogP6.32
Rot. Bonds8

About (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one

(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one (PubChem CID 11211717) has the molecular formula C19H31BrO2Si and a molecular weight of 399.45 g/mol. Its IUPAC name is (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one.

Molecular Properties

Compound Name(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one
PubChem CID11211717
Molecular FormulaC19H31BrO2Si
Molecular Weight399.45 g/mol
Exact Mass398.13
IUPAC Name(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one
SMILESC=C(C)C(=O)/C=C(\C)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31BrO2Si/c1-15(2)18(21)14-16(3)13-17(11-9-10-12-20)22-23(7,8)19(4,5)6/h9-12,14,17H,1,13H2,2-8H3/b11-9+,12-10+,16-14+/t17-/m0/s1
InChIKeyKKODJCCMXYMNFL-UVHDBKGBSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one?
The IUPAC name of (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one (CID 11211717) is (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one.
What is the SMILES notation for (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one?
The canonical SMILES for (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one is C=C(C)C(=O)/C=C(\C)C[C@H](/C=C/C=C/Br)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one?
The InChIKey is KKODJCCMXYMNFL-UVHDBKGBSA-N. The full InChI is InChI=1S/C19H31BrO2Si/c1-15(2)18(21)14-16(3)13-17(11-9-10-12-20)22-23(7,8)19(4,5)6/h9-12,14,17H,1,13H2,2-8H3/b11-9+,12-10+,16-14+/t17-/m0/s1.
What are the key properties of (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one?
(4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one has a molecular weight of 399.45 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7R,8E,10E)-11-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylundeca-1,4,8,10-tetraen-3-one is sourced from PubChem (CID 11211717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).