diethyl 2-(6-bromohexyl)-2-phenylpropanedioate

C19H27BrO4 — CID 154096027

IUPACdiethyl 2-(6-bromohexyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(CCCCCCBr)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27BrO4/c1-3-23-17(21)19(18(22)24-4-2,14-10-5-6-11-15-20)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3
InChIKeyYNLOWGSNGISANF-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.40
Rot. Bonds11

About diethyl 2-(6-bromohexyl)-2-phenylpropanedioate

diethyl 2-(6-bromohexyl)-2-phenylpropanedioate (PubChem CID 154096027) has the molecular formula C19H27BrO4 and a molecular weight of 399.33 g/mol. Its IUPAC name is diethyl 2-(6-bromohexyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(6-bromohexyl)-2-phenylpropanedioate
PubChem CID154096027
Molecular FormulaC19H27BrO4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Namediethyl 2-(6-bromohexyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(CCCCCCBr)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C19H27BrO4/c1-3-23-17(21)19(18(22)24-4-2,14-10-5-6-11-15-20)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3
InChIKeyYNLOWGSNGISANF-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
2-nonyl-2-phenylpropanedioic acid
CID 70554602
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-bromohexyl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(6-bromohexyl)-2-phenylpropanedioate (CID 154096027) is diethyl 2-(6-bromohexyl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(6-bromohexyl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(6-bromohexyl)-2-phenylpropanedioate is CCOC(=O)C(CCCCCCBr)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(6-bromohexyl)-2-phenylpropanedioate?
The InChIKey is YNLOWGSNGISANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO4/c1-3-23-17(21)19(18(22)24-4-2,14-10-5-6-11-15-20)16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3.
What are the key properties of diethyl 2-(6-bromohexyl)-2-phenylpropanedioate?
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate has a molecular weight of 399.33 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-bromohexyl)-2-phenylpropanedioate is sourced from PubChem (CID 154096027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).