4,5-dibromopentyl acetate

C7H12Br2O2 — CID 57456804

IUPAC4,5-dibromopentyl acetate
SMILESCC(=O)OCCCC(Br)CBr
InChIInChI=1S/C7H12Br2O2/c1-6(10)11-4-2-3-7(9)5-8/h7H,2-5H2,1H3
InChIKeyGUMVARIDKIUCLF-UHFFFAOYSA-N
MW287.98 g/mol
LogP2.49
Rot. Bonds5

About 4,5-dibromopentyl acetate

4,5-dibromopentyl acetate (PubChem CID 57456804) has the molecular formula C7H12Br2O2 and a molecular weight of 287.98 g/mol. Its IUPAC name is 4,5-dibromopentyl acetate.

Molecular Properties

Compound Name4,5-dibromopentyl acetate
PubChem CID57456804
Molecular FormulaC7H12Br2O2
Molecular Weight287.98 g/mol
Exact Mass285.92
IUPAC Name4,5-dibromopentyl acetate
SMILESCC(=O)OCCCC(Br)CBr
InChIInChI=1S/C7H12Br2O2/c1-6(10)11-4-2-3-7(9)5-8/h7H,2-5H2,1H3
InChIKeyGUMVARIDKIUCLF-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.98
LogP ≤ 52.49
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'}

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Related Compounds

10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
CID 71387937
11-acetyloxyundecyl acetate
CID 87784419
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
CID 87772934
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
3-chloropropyl acetate;phosphane
CID 88684700
copper;4-hydroxybutyl acetate
CID 174883849
(8-bromo-9,9-dimethoxynonyl) acetate
CID 154158638
6-methylheptyl acetate
CID 175958030
(3,4-dibromo-2-oxobutyl) acetate
CID 119097688
5,5-dichloropentyl acetate
CID 57290861
8-chlorooctyl acetate
CID 527879

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromopentyl acetate?
The IUPAC name of 4,5-dibromopentyl acetate (CID 57456804) is 4,5-dibromopentyl acetate.
What is the SMILES notation for 4,5-dibromopentyl acetate?
The canonical SMILES for 4,5-dibromopentyl acetate is CC(=O)OCCCC(Br)CBr.
What is the InChIKey of 4,5-dibromopentyl acetate?
The InChIKey is GUMVARIDKIUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Br2O2/c1-6(10)11-4-2-3-7(9)5-8/h7H,2-5H2,1H3.
What are the key properties of 4,5-dibromopentyl acetate?
4,5-dibromopentyl acetate has a molecular weight of 287.98 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromopentyl acetate is sourced from PubChem (CID 57456804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).