bromo 2,2-diethoxypropanoate

C7H13BrO4 — CID 130407829

IUPACbromo 2,2-diethoxypropanoate
SMILESCCOC(C)(OCC)C(=O)OBr
InChIInChI=1S/C7H13BrO4/c1-4-10-7(3,11-5-2)6(9)12-8/h4-5H2,1-3H3
InChIKeyKLHUUZGAOGGBTQ-UHFFFAOYSA-N
MW241.08 g/mol
LogP1.63
Rot. Bonds5

About bromo 2,2-diethoxypropanoate

bromo 2,2-diethoxypropanoate (PubChem CID 130407829) has the molecular formula C7H13BrO4 and a molecular weight of 241.08 g/mol. Its IUPAC name is bromo 2,2-diethoxypropanoate.

Molecular Properties

Compound Namebromo 2,2-diethoxypropanoate
PubChem CID130407829
Molecular FormulaC7H13BrO4
Molecular Weight241.08 g/mol
Exact Mass240.00
IUPAC Namebromo 2,2-diethoxypropanoate
SMILESCCOC(C)(OCC)C(=O)OBr
InChIInChI=1S/C7H13BrO4/c1-4-10-7(3,11-5-2)6(9)12-8/h4-5H2,1-3H3
InChIKeyKLHUUZGAOGGBTQ-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxypentan-3-one
CID 163406008
(3S)-3-ethoxy-3-methoxybutan-2-one
CID 89113012
4,4-diethoxy-3-hydroxy-2-methylpent-2-enoic acid
CID 173197210
acetic acid;1,1,1-triethoxyethane
CID 90101940
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
bromo 2,2-dibutylhexanoate
CID 90814131
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
bis(2-ethoxypropan-2-yl) carbonate
CID 87247770
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317

Frequently Asked Questions

What is the IUPAC name of bromo 2,2-diethoxypropanoate?
The IUPAC name of bromo 2,2-diethoxypropanoate (CID 130407829) is bromo 2,2-diethoxypropanoate.
What is the SMILES notation for bromo 2,2-diethoxypropanoate?
The canonical SMILES for bromo 2,2-diethoxypropanoate is CCOC(C)(OCC)C(=O)OBr.
What is the InChIKey of bromo 2,2-diethoxypropanoate?
The InChIKey is KLHUUZGAOGGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO4/c1-4-10-7(3,11-5-2)6(9)12-8/h4-5H2,1-3H3.
What are the key properties of bromo 2,2-diethoxypropanoate?
bromo 2,2-diethoxypropanoate has a molecular weight of 241.08 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2,2-diethoxypropanoate is sourced from PubChem (CID 130407829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).