[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate

C12H20Br2O4 — CID 171629102

IUPAC[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
SMILESCCC(=O)OCC(CBr)(CBr)COC(=O)C(C)C
InChIInChI=1S/C12H20Br2O4/c1-4-10(15)17-7-12(5-13,6-14)8-18-11(16)9(2)3/h9H,4-8H2,1-3H3
InChIKeyKNMCLSJSODBSGR-UHFFFAOYSA-N
MW388.10 g/mol
LogP2.91
Rot. Bonds8

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

[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate (PubChem CID 171629102) has the molecular formula C12H20Br2O4 and a molecular weight of 388.10 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
PubChem CID171629102
Molecular FormulaC12H20Br2O4
Molecular Weight388.10 g/mol
Exact Mass385.97
IUPAC Name[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
SMILESCCC(=O)OCC(CBr)(CBr)COC(=O)C(C)C
InChIInChI=1S/C12H20Br2O4/c1-4-10(15)17-7-12(5-13,6-14)8-18-11(16)9(2)3/h9H,4-8H2,1-3H3
InChIKeyKNMCLSJSODBSGR-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 52.91
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-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
CID 171629073
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[3-bromo-2-[(2-bromoacetyl)oxymethyl]-2-(bromomethyl)propyl] 2-bromoacetate
CID 170775156
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2,2-triaminoethyl propanoate
CID 163440168
2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate
CID 170746275
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate?
The IUPAC name of [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate (CID 171629102) is [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate.
What is the SMILES notation for [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate?
The canonical SMILES for [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate is CCC(=O)OCC(CBr)(CBr)COC(=O)C(C)C.
What is the InChIKey of [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate?
The InChIKey is KNMCLSJSODBSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O4/c1-4-10(15)17-7-12(5-13,6-14)8-18-11(16)9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate?
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate has a molecular weight of 388.10 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate is sourced from PubChem (CID 171629102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).