ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate

C22H37BrO3Si — CID 10813724

IUPACethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCO[Si](C)(C)C(C)(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C22H37BrO3Si/c1-8-25-20(24)22(5,17-18-12-11-13-19(23)16-18)14-9-10-15-26-27(6,7)21(2,3)4/h11-13,16H,8-10,14-15,17H2,1-7H3
InChIKeyKZPIIPIXRCGIRK-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.75
Rot. Bonds10

About ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate

ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate (PubChem CID 10813724) has the molecular formula C22H37BrO3Si and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
PubChem CID10813724
Molecular FormulaC22H37BrO3Si
Molecular Weight457.53 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCO[Si](C)(C)C(C)(C)C)Cc1cccc(Br)c1
InChIInChI=1S/C22H37BrO3Si/c1-8-25-20(24)22(5,17-18-12-11-13-19(23)16-18)14-9-10-15-26-27(6,7)21(2,3)4/h11-13,16H,8-10,14-15,17H2,1-7H3
InChIKeyKZPIIPIXRCGIRK-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.75
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'}

Analyze ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate?
The IUPAC name of ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate (CID 10813724) is ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate is CCOC(=O)C(C)(CCCCO[Si](C)(C)C(C)(C)C)Cc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate?
The InChIKey is KZPIIPIXRCGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO3Si/c1-8-25-20(24)22(5,17-18-12-11-13-19(23)16-18)14-9-10-15-26-27(6,7)21(2,3)4/h11-13,16H,8-10,14-15,17H2,1-7H3.
What are the key properties of ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate?
ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate has a molecular weight of 457.53 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)methyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate is sourced from PubChem (CID 10813724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).