ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate

C20H39BrO3SiSn — CID 134887395

IUPACethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate
SMILESC=C(Br)CC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C17H30BrO3Si.3CH3.Sn/c1-8-20-16(19)15(13-14(2)18)11-9-10-12-21-22(6,7)17(3,4)5;;;;/h9,15H,2,8,10,12-13H2,1,3-7H3;3*1H3;
InChIKeyGJXJGUCYEBDUPO-UHFFFAOYSA-N
MW554.23 g/mol
LogP6.68
Rot. Bonds10

About ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate

ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate (PubChem CID 134887395) has the molecular formula C20H39BrO3SiSn and a molecular weight of 554.23 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate
PubChem CID134887395
Molecular FormulaC20H39BrO3SiSn
Molecular Weight554.23 g/mol
Exact Mass554.09
IUPAC Nameethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate
SMILESC=C(Br)CC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C
InChIInChI=1S/C17H30BrO3Si.3CH3.Sn/c1-8-20-16(19)15(13-14(2)18)11-9-10-12-21-22(6,7)17(3,4)5;;;;/h9,15H,2,8,10,12-13H2,1,3-7H3;3*1H3;
InChIKeyGJXJGUCYEBDUPO-UHFFFAOYSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.23
LogP ≤ 56.68
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate (CID 134887395) is ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate is C=C(Br)CC(C(=O)OCC)/C(=C/CCO[Si](C)(C)C(C)(C)C)[Sn](C)(C)C.
What is the InChIKey of ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate?
The InChIKey is GJXJGUCYEBDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrO3Si.3CH3.Sn/c1-8-20-16(19)15(13-14(2)18)11-9-10-12-21-22(6,7)17(3,4)5;;;;/h9,15H,2,8,10,12-13H2,1,3-7H3;3*1H3;.
What are the key properties of ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate?
ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate has a molecular weight of 554.23 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromoprop-2-enyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-trimethylstannylhex-3-enoate is sourced from PubChem (CID 134887395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).