diethyl 2-(2-bromocyclohexyl)propanedioate

C13H21BrO4 — CID 132573294

IUPACdiethyl 2-(2-bromocyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC1Br
InChIInChI=1S/C13H21BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3
InChIKeyOWIIZHCAKTYXLX-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.68
Rot. Bonds5

About diethyl 2-(2-bromocyclohexyl)propanedioate

diethyl 2-(2-bromocyclohexyl)propanedioate (PubChem CID 132573294) has the molecular formula C13H21BrO4 and a molecular weight of 321.21 g/mol. Its IUPAC name is diethyl 2-(2-bromocyclohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromocyclohexyl)propanedioate
PubChem CID132573294
Molecular FormulaC13H21BrO4
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Namediethyl 2-(2-bromocyclohexyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC1Br
InChIInChI=1S/C13H21BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3
InChIKeyOWIIZHCAKTYXLX-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromocyclohexyl)propanedioate?
The IUPAC name of diethyl 2-(2-bromocyclohexyl)propanedioate (CID 132573294) is diethyl 2-(2-bromocyclohexyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-bromocyclohexyl)propanedioate?
The canonical SMILES for diethyl 2-(2-bromocyclohexyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCCCC1Br.
What is the InChIKey of diethyl 2-(2-bromocyclohexyl)propanedioate?
The InChIKey is OWIIZHCAKTYXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10(9)14/h9-11H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(2-bromocyclohexyl)propanedioate?
diethyl 2-(2-bromocyclohexyl)propanedioate has a molecular weight of 321.21 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromocyclohexyl)propanedioate is sourced from PubChem (CID 132573294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).