diethyl 2-(8-bromooctyl)propanedioate

C15H27BrO4 — CID 12709136

IUPACdiethyl 2-(8-bromooctyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCCBr)C(=O)OCC
InChIInChI=1S/C15H27BrO4/c1-3-19-14(17)13(15(18)20-4-2)11-9-7-5-6-8-10-12-16/h13H,3-12H2,1-2H3
InChIKeySIHFOISCRVIVLF-UHFFFAOYSA-N
MW351.28 g/mol
LogP3.85
Rot. Bonds12

About diethyl 2-(8-bromooctyl)propanedioate

diethyl 2-(8-bromooctyl)propanedioate (PubChem CID 12709136) has the molecular formula C15H27BrO4 and a molecular weight of 351.28 g/mol. Its IUPAC name is diethyl 2-(8-bromooctyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(8-bromooctyl)propanedioate
PubChem CID12709136
Molecular FormulaC15H27BrO4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Namediethyl 2-(8-bromooctyl)propanedioate
SMILESCCOC(=O)C(CCCCCCCCBr)C(=O)OCC
InChIInChI=1S/C15H27BrO4/c1-3-19-14(17)13(15(18)20-4-2)11-9-7-5-6-8-10-12-16/h13H,3-12H2,1-2H3
InChIKeySIHFOISCRVIVLF-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 53.85
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

ethyl 2-acetyl-8-bromooctanoate
CID 21429321
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
diethyl 2-(12-trimethylsilyldodecyl)propanedioate
CID 86200825
ethyl 2-acetyltridecanoate
CID 539486
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl (2R)-2,5-dibromopentanoate
CID 98051251
diicosyl 2-icosylpropanedioate
CID 139968248

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(8-bromooctyl)propanedioate?
The IUPAC name of diethyl 2-(8-bromooctyl)propanedioate (CID 12709136) is diethyl 2-(8-bromooctyl)propanedioate.
What is the SMILES notation for diethyl 2-(8-bromooctyl)propanedioate?
The canonical SMILES for diethyl 2-(8-bromooctyl)propanedioate is CCOC(=O)C(CCCCCCCCBr)C(=O)OCC.
What is the InChIKey of diethyl 2-(8-bromooctyl)propanedioate?
The InChIKey is SIHFOISCRVIVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO4/c1-3-19-14(17)13(15(18)20-4-2)11-9-7-5-6-8-10-12-16/h13H,3-12H2,1-2H3.
What are the key properties of diethyl 2-(8-bromooctyl)propanedioate?
diethyl 2-(8-bromooctyl)propanedioate has a molecular weight of 351.28 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(8-bromooctyl)propanedioate is sourced from PubChem (CID 12709136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).