phosphanyl 2-bromo-2-ethylbutanoate

C6H12BrO2P — CID 174596578

IUPACphosphanyl 2-bromo-2-ethylbutanoate
SMILESCCC(Br)(CC)C(=O)OP
InChIInChI=1S/C6H12BrO2P/c1-3-6(7,4-2)5(8)9-10/h3-4,10H2,1-2H3
InChIKeyAEFGTQZENZUWDP-UHFFFAOYSA-N
MW227.04 g/mol
LogP2.27
Rot. Bonds3

About phosphanyl 2-bromo-2-ethylbutanoate

phosphanyl 2-bromo-2-ethylbutanoate (PubChem CID 174596578) has the molecular formula C6H12BrO2P and a molecular weight of 227.04 g/mol. Its IUPAC name is phosphanyl 2-bromo-2-ethylbutanoate.

Molecular Properties

Compound Namephosphanyl 2-bromo-2-ethylbutanoate
PubChem CID174596578
Molecular FormulaC6H12BrO2P
Molecular Weight227.04 g/mol
Exact Mass225.98
IUPAC Namephosphanyl 2-bromo-2-ethylbutanoate
SMILESCCC(Br)(CC)C(=O)OP
InChIInChI=1S/C6H12BrO2P/c1-3-6(7,4-2)5(8)9-10/h3-4,10H2,1-2H3
InChIKeyAEFGTQZENZUWDP-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(chloromethyl)butanoic acid
CID 87916329
ethyl 2,2-dibromobutanoate
CID 11265786
phosphanyl 2,2,3,3-tetramethylbutanoate
CID 141485213
dihydroxy(oxo)phosphanium;phosphanyl 2,2-dipropylpentanoate
CID 174865469
phosphanyl 2,2,2-trifluoroacetate
CID 88670110
tetramethyl 1-bromobutane-1,1,2,2-tetracarboxylate
CID 121011393
N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride
CID 151424011
[2-amino-2-(hydroxymethyl)butyl] phosphanyl carbonate
CID 21044907
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
2,5-dibromo-5-ethoxycarbonylheptanoic acid
CID 87151819
2-bromo-N-carbamoyl-2-ethylbutanamide;ethane
CID 87656093
azane;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 173440732

Frequently Asked Questions

What is the IUPAC name of phosphanyl 2-bromo-2-ethylbutanoate?
The IUPAC name of phosphanyl 2-bromo-2-ethylbutanoate (CID 174596578) is phosphanyl 2-bromo-2-ethylbutanoate.
What is the SMILES notation for phosphanyl 2-bromo-2-ethylbutanoate?
The canonical SMILES for phosphanyl 2-bromo-2-ethylbutanoate is CCC(Br)(CC)C(=O)OP.
What is the InChIKey of phosphanyl 2-bromo-2-ethylbutanoate?
The InChIKey is AEFGTQZENZUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrO2P/c1-3-6(7,4-2)5(8)9-10/h3-4,10H2,1-2H3.
What are the key properties of phosphanyl 2-bromo-2-ethylbutanoate?
phosphanyl 2-bromo-2-ethylbutanoate has a molecular weight of 227.04 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 2-bromo-2-ethylbutanoate is sourced from PubChem (CID 174596578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).