2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid

C12H20Br3O6P — CID 19796895

IUPAC2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid
SMILESCCOP(=O)(OCC)OC(C1C(C(=O)O)C1(C)C)C(Br)(Br)Br
InChIInChI=1S/C12H20Br3O6P/c1-5-19-22(18,20-6-2)21-9(12(13,14)15)7-8(10(16)17)11(7,3)4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXEYFYNHOITYHCC-UHFFFAOYSA-N
MW530.97 g/mol
LogP4.75
Rot. Bonds8

About 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid (PubChem CID 19796895) has the molecular formula C12H20Br3O6P and a molecular weight of 530.97 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid
PubChem CID19796895
Molecular FormulaC12H20Br3O6P
Molecular Weight530.97 g/mol
Exact Mass527.85
IUPAC Name2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid
SMILESCCOP(=O)(OCC)OC(C1C(C(=O)O)C1(C)C)C(Br)(Br)Br
InChIInChI=1S/C12H20Br3O6P/c1-5-19-22(18,20-6-2)21-9(12(13,14)15)7-8(10(16)17)11(7,3)4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXEYFYNHOITYHCC-UHFFFAOYSA-N
XLogP4.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid
CID 57281245
trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 57290307
(1,2-dibromo-2,2-dichloroethyl) diethyl phosphate
CID 21398776
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817332
acetic acid;triethyl phosphate
CID 161446956
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
CID 11419838
3-(dichloromethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20528815
2-diethoxyphosphoryloxyundecanoic acid
CID 140606222
3-(2-bromo-2-chloro-3,3,3-trifluoro-1-methylsulfonylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19796910
[diethoxyphosphoryloxy(fluoro)methyl] diethyl phosphate
CID 172720622
bis(2-methoxyethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550141
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid (CID 19796895) is 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid is CCOP(=O)(OCC)OC(C1C(C(=O)O)C1(C)C)C(Br)(Br)Br.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid?
The InChIKey is XEYFYNHOITYHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br3O6P/c1-5-19-22(18,20-6-2)21-9(12(13,14)15)7-8(10(16)17)11(7,3)4/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid has a molecular weight of 530.97 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19796895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).