[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate

C9H15Br3O2 — CID 171629069

IUPAC[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H15Br3O2/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h7H,3-6H2,1-2H3
InChIKeyAYJMVEORIRIQTR-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.36
Rot. Bonds6

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

[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate (PubChem CID 171629069) has the molecular formula C9H15Br3O2 and a molecular weight of 394.93 g/mol. Its IUPAC name is [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
PubChem CID171629069
Molecular FormulaC9H15Br3O2
Molecular Weight394.93 g/mol
Exact Mass391.86
IUPAC Name[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(CBr)(CBr)CBr
InChIInChI=1S/C9H15Br3O2/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h7H,3-6H2,1-2H3
InChIKeyAYJMVEORIRIQTR-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
CID 171629073
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
(3-amino-2,2-dimethylpropyl) 2-methylpropanoate
CID 20523360
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylpropanoate
CID 118105038
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[2-(dichloroamino)-2-methylpropyl] 2-methylpropanoate
CID 54560642
[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
CID 89335990
1-bromo-2,2-bis(bromomethyl)-3-(1-phosphorosoethoxy)propane
CID 89203466
[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate?
The IUPAC name of [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate (CID 171629069) is [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate.
What is the SMILES notation for [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate?
The canonical SMILES for [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate is CC(C)C(=O)OCC(CBr)(CBr)CBr.
What is the InChIKey of [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate?
The InChIKey is AYJMVEORIRIQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br3O2/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h7H,3-6H2,1-2H3.
What are the key properties of [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate?
[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate has a molecular weight of 394.93 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate is sourced from PubChem (CID 171629069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).