diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate

C14H25BrO6 — CID 71375788

IUPACdiethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
SMILESCCOC(=O)C(CCCBr)(CC(OC)OC)C(=O)OCC
InChIInChI=1S/C14H25BrO6/c1-5-20-12(16)14(8-7-9-15,13(17)21-6-2)10-11(18-3)19-4/h11H,5-10H2,1-4H3
InChIKeyPDJSGKBIJCJOOQ-UHFFFAOYSA-N
MW369.25 g/mol
LogP2.28
Rot. Bonds11

About diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate

diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate (PubChem CID 71375788) has the molecular formula C14H25BrO6 and a molecular weight of 369.25 g/mol. Its IUPAC name is diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
PubChem CID71375788
Molecular FormulaC14H25BrO6
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Namediethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate
SMILESCCOC(=O)C(CCCBr)(CC(OC)OC)C(=O)OCC
InChIInChI=1S/C14H25BrO6/c1-5-20-12(16)14(8-7-9-15,13(17)21-6-2)10-11(18-3)19-4/h11H,5-10H2,1-4H3
InChIKeyPDJSGKBIJCJOOQ-UHFFFAOYSA-N
XLogP2.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2,2-dimethoxyethyl)-2-(2,2,2-trifluoroethyl)propanedioate
CID 172594741
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033144
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
diethyl 2-ethyl-2-(4-methoxybutyl)propanedioate
CID 104651057
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
triethyl nonane-1,5,5-tricarboxylate
CID 15567677

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate?
The IUPAC name of diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate (CID 71375788) is diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate?
The canonical SMILES for diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate is CCOC(=O)C(CCCBr)(CC(OC)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate?
The InChIKey is PDJSGKBIJCJOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO6/c1-5-20-12(16)14(8-7-9-15,13(17)21-6-2)10-11(18-3)19-4/h11H,5-10H2,1-4H3.
What are the key properties of diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate?
diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate has a molecular weight of 369.25 g/mol, XLogP of 2.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-bromopropyl)-2-(2,2-dimethoxyethyl)propanedioate is sourced from PubChem (CID 71375788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).