pent-4-enyl 2,2-dibromoacetate

C7H10Br2O2 — CID 527599

IUPACpent-4-enyl 2,2-dibromoacetate
SMILESC=CCCCOC(=O)C(Br)Br
InChIInChI=1S/C7H10Br2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2
InChIKeyRGOUCZGJJDKQPF-UHFFFAOYSA-N
MW285.96 g/mol
LogP2.61
Rot. Bonds5

About pent-4-enyl 2,2-dibromoacetate

pent-4-enyl 2,2-dibromoacetate (PubChem CID 527599) has the molecular formula C7H10Br2O2 and a molecular weight of 285.96 g/mol. Its IUPAC name is pent-4-enyl 2,2-dibromoacetate.

Molecular Properties

Compound Namepent-4-enyl 2,2-dibromoacetate
PubChem CID527599
Molecular FormulaC7H10Br2O2
Molecular Weight285.96 g/mol
Exact Mass283.90
IUPAC Namepent-4-enyl 2,2-dibromoacetate
SMILESC=CCCCOC(=O)C(Br)Br
InChIInChI=1S/C7H10Br2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2
InChIKeyRGOUCZGJJDKQPF-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pent-4-enyl pent-4-enoate
CID 86018729
oct-7-enyl 2-methylpropanoate
CID 87633860
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
bis(pent-4-enyl) decanedioate
CID 91694638
pent-4-enyl (2R)-2,4-dimethylpent-4-enoate
CID 135013012
pent-4-enyl 2-cyanoacetate
CID 12029471
2-methylpropyl pent-4-enyl carbonate
CID 91694409
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
pent-4-enyl 3-chlorobutanoate
CID 527693
hex-5-enyl acetate
CID 537536
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
undecyl 2,2-dibromoacetate
CID 71430039

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2,2-dibromoacetate?
The IUPAC name of pent-4-enyl 2,2-dibromoacetate (CID 527599) is pent-4-enyl 2,2-dibromoacetate.
What is the SMILES notation for pent-4-enyl 2,2-dibromoacetate?
The canonical SMILES for pent-4-enyl 2,2-dibromoacetate is C=CCCCOC(=O)C(Br)Br.
What is the InChIKey of pent-4-enyl 2,2-dibromoacetate?
The InChIKey is RGOUCZGJJDKQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Br2O2/c1-2-3-4-5-11-7(10)6(8)9/h2,6H,1,3-5H2.
What are the key properties of pent-4-enyl 2,2-dibromoacetate?
pent-4-enyl 2,2-dibromoacetate has a molecular weight of 285.96 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2,2-dibromoacetate is sourced from PubChem (CID 527599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).