(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one

C16H29BrO2Si — CID 102255139

IUPAC(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
SMILESC=CC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CBr
InChIInChI=1S/C16H29BrO2Si/c1-8-9-13(2)10-11-15(14(18)12-17)19-20(6,7)16(3,4)5/h8,10,15H,1,9,11-12H2,2-7H3/b13-10-/t15-/m0/s1
InChIKeyQZWFGHCQLOGATG-WVUXNXBLSA-N
MW361.40 g/mol
LogP5.25
Rot. Bonds8

About (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one

(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one (PubChem CID 102255139) has the molecular formula C16H29BrO2Si and a molecular weight of 361.40 g/mol. Its IUPAC name is (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one.

Molecular Properties

Compound Name(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
PubChem CID102255139
Molecular FormulaC16H29BrO2Si
Molecular Weight361.40 g/mol
Exact Mass360.11
IUPAC Name(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one
SMILESC=CC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CBr
InChIInChI=1S/C16H29BrO2Si/c1-8-9-13(2)10-11-15(14(18)12-17)19-20(6,7)16(3,4)5/h8,10,15H,1,9,11-12H2,2-7H3/b13-10-/t15-/m0/s1
InChIKeyQZWFGHCQLOGATG-WVUXNXBLSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one?
The IUPAC name of (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one (CID 102255139) is (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one.
What is the SMILES notation for (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one?
The canonical SMILES for (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one is C=CC/C(C)=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CBr.
What is the InChIKey of (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one?
The InChIKey is QZWFGHCQLOGATG-WVUXNXBLSA-N. The full InChI is InChI=1S/C16H29BrO2Si/c1-8-9-13(2)10-11-15(14(18)12-17)19-20(6,7)16(3,4)5/h8,10,15H,1,9,11-12H2,2-7H3/b13-10-/t15-/m0/s1.
What are the key properties of (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one?
(3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one has a molecular weight of 361.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-5,8-dien-2-one is sourced from PubChem (CID 102255139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).