prop-2-enyl 2,2-dibromobutanoate

C7H10Br2O2 — CID 88675636

IUPACprop-2-enyl 2,2-dibromobutanoate
SMILESC=CCOC(=O)C(Br)(Br)CC
InChIInChI=1S/C7H10Br2O2/c1-3-5-11-6(10)7(8,9)4-2/h3H,1,4-5H2,2H3
InChIKeyTXECPQFHWUWFMV-UHFFFAOYSA-N
MW285.96 g/mol
LogP2.61
Rot. Bonds4

About prop-2-enyl 2,2-dibromobutanoate

prop-2-enyl 2,2-dibromobutanoate (PubChem CID 88675636) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is prop-2-enyl 2,2-dibromobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dibromobutanoate
PubChem CID88675636
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Nameprop-2-enyl 2,2-dibromobutanoate
SMILESC=CCOC(=O)C(Br)(Br)CC
InChIInChI=1S/C7H10Br2O2/c1-3-5-11-6(10)7(8,9)4-2/h3H,1,4-5H2,2H3
InChIKeyTXECPQFHWUWFMV-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.96
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dibromobutanoate
CID 11265786
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
CID 87523010
chloromethane;prop-2-enyl propanoate
CID 174815872
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
prop-2-enyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 87234106
prop-2-enyl 2,2-dimethyl-3-oxononanoate
CID 13005781
bis(prop-2-enyl) 2-(aminooxymethyl)-2-methylpropanedioate
CID 121263061
prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2-dibromobutanoate?
The IUPAC name of prop-2-enyl 2,2-dibromobutanoate (CID 88675636) is prop-2-enyl 2,2-dibromobutanoate.
What is the SMILES notation for prop-2-enyl 2,2-dibromobutanoate?
The canonical SMILES for prop-2-enyl 2,2-dibromobutanoate is C=CCOC(=O)C(Br)(Br)CC.
What is the InChIKey of prop-2-enyl 2,2-dibromobutanoate?
The InChIKey is TXECPQFHWUWFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Br2O2/c1-3-5-11-6(10)7(8,9)4-2/h3H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 2,2-dibromobutanoate?
prop-2-enyl 2,2-dibromobutanoate has a molecular weight of 285.96 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dibromobutanoate is sourced from PubChem (CID 88675636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).