[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate

C11H18Br2O4 — CID 171629073

IUPAC[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
SMILESCC(=O)OCC(CBr)(CBr)COC(=O)C(C)C
InChIInChI=1S/C11H18Br2O4/c1-8(2)10(15)17-7-11(4-12,5-13)6-16-9(3)14/h8H,4-7H2,1-3H3
InChIKeyWHNHSUAATIQFAV-UHFFFAOYSA-N
MW374.07 g/mol
LogP2.52
Rot. Bonds7

About [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate

[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate (PubChem CID 171629073) has the molecular formula C11H18Br2O4 and a molecular weight of 374.07 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
PubChem CID171629073
Molecular FormulaC11H18Br2O4
Molecular Weight374.07 g/mol
Exact Mass371.96
IUPAC Name[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
SMILESCC(=O)OCC(CBr)(CBr)COC(=O)C(C)C
InChIInChI=1S/C11H18Br2O4/c1-8(2)10(15)17-7-11(4-12,5-13)6-16-9(3)14/h8H,4-7H2,1-3H3
InChIKeyWHNHSUAATIQFAV-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
CID 171629069
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[2-amino-2-(hydroxymethyl)-3-methylbutyl] acetate
CID 14391248
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] 2-methylhenicosanoate
CID 21019340
ethane;2,2,2-trichloroethyl acetate
CID 143703909
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
2,2,3,3-tetrabromopropyl acetate
CID 118195439
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylpropanoate
CID 118105038
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate?
The IUPAC name of [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate (CID 171629073) is [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate?
The canonical SMILES for [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate is CC(=O)OCC(CBr)(CBr)COC(=O)C(C)C.
What is the InChIKey of [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate?
The InChIKey is WHNHSUAATIQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br2O4/c1-8(2)10(15)17-7-11(4-12,5-13)6-16-9(3)14/h8H,4-7H2,1-3H3.
What are the key properties of [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate?
[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate has a molecular weight of 374.07 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate is sourced from PubChem (CID 171629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).