[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate

C17H24Br4O8 — CID 20826094

IUPAC[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
SMILESCC(Br)C(=O)OCC(COC(=O)C(C)Br)(COC(=O)C(C)Br)COC(=O)C(C)Br
InChIInChI=1S/C17H24Br4O8/c1-9(18)13(22)26-5-17(6-27-14(23)10(2)19,7-28-15(24)11(3)20)8-29-16(25)12(4)21/h9-12H,5-8H2,1-4H3
InChIKeyQKMPGXHMTXYYRM-UHFFFAOYSA-N
MW675.99 g/mol
LogP3.28
Rot. Bonds12

About [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate

[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate (PubChem CID 20826094) has the molecular formula C17H24Br4O8 and a molecular weight of 675.99 g/mol. Its IUPAC name is [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate.

Molecular Properties

Compound Name[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
PubChem CID20826094
Molecular FormulaC17H24Br4O8
Molecular Weight675.99 g/mol
Exact Mass671.82
IUPAC Name[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
SMILESCC(Br)C(=O)OCC(COC(=O)C(C)Br)(COC(=O)C(C)Br)COC(=O)C(C)Br
InChIInChI=1S/C17H24Br4O8/c1-9(18)13(22)26-5-17(6-27-14(23)10(2)19,7-28-15(24)11(3)20)8-29-16(25)12(4)21/h9-12H,5-8H2,1-4H3
InChIKeyQKMPGXHMTXYYRM-UHFFFAOYSA-N
XLogP3.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.99
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
ethyl (2R)-2-bromopropanoate
CID 7003709
3-(2-bromopropanoyloxy)propyl 2-bromopropanoate
CID 87557044
[3-bromo-2,2-bis(bromomethyl)propyl] 2-methylpropanoate
CID 171629069
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
phosphonatomethyl 2-bromopropanoate
CID 21281516
tert-butyl (2S)-2-bromopropanoate
CID 12882378
[2-(acetyloxymethyl)-3-bromo-2-(bromomethyl)propyl] 2-methylpropanoate
CID 171629073
phosphanyl 2-bromopropanoate
CID 22086776
propanoyl 2-bromopropanoate
CID 87180539
[3-(2-methylundecanoyloxy)-2,2-bis(2-methylundecanoyloxymethyl)propyl] 2-methylundecanoate
CID 20793361
2-(2-bromopropanoyloxy)ethyl 2-bromopropanoate;2,6-dibromoheptanedioic acid;ethene
CID 88920801

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate?
The IUPAC name of [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate (CID 20826094) is [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate.
What is the SMILES notation for [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate?
The canonical SMILES for [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate is CC(Br)C(=O)OCC(COC(=O)C(C)Br)(COC(=O)C(C)Br)COC(=O)C(C)Br.
What is the InChIKey of [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate?
The InChIKey is QKMPGXHMTXYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br4O8/c1-9(18)13(22)26-5-17(6-27-14(23)10(2)19,7-28-15(24)11(3)20)8-29-16(25)12(4)21/h9-12H,5-8H2,1-4H3.
What are the key properties of [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate?
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate has a molecular weight of 675.99 g/mol, XLogP of 3.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate is sourced from PubChem (CID 20826094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).