[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate

C16H28Br2O5 — CID 20547445

IUPAC[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate
SMILESCCC(OC(CC)C(C)(C)OC(=O)CBr)C(C)(C)OC(=O)CBr
InChIInChI=1S/C16H28Br2O5/c1-7-11(15(3,4)22-13(19)9-17)21-12(8-2)16(5,6)23-14(20)10-18/h11-12H,7-10H2,1-6H3
InChIKeyGRUPXDYPAKQKNM-UHFFFAOYSA-N
MW460.20 g/mol
LogP3.99
Rot. Bonds10

About [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate

[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate (PubChem CID 20547445) has the molecular formula C16H28Br2O5 and a molecular weight of 460.20 g/mol. Its IUPAC name is [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate
PubChem CID20547445
Molecular FormulaC16H28Br2O5
Molecular Weight460.20 g/mol
Exact Mass458.03
IUPAC Name[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate
SMILESCCC(OC(CC)C(C)(C)OC(=O)CBr)C(C)(C)OC(=O)CBr
InChIInChI=1S/C16H28Br2O5/c1-7-11(15(3,4)22-13(19)9-17)21-12(8-2)16(5,6)23-14(20)10-18/h11-12H,7-10H2,1-6H3
InChIKeyGRUPXDYPAKQKNM-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.20
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate with MolForge

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Related Compounds

2-(2-bromoacetyl)oxypropan-2-yl 2-bromoacetate
CID 87991536
3-(2-bromoacetyl)oxy-2,2-difluoropentanoic acid
CID 162771729
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
2-bromoacetyl bromide;tert-butyl 2-bromoacetate;dichloromethane;2-methylpropan-2-ol
CID 167572644
methyl (2R,3S)-2-bromo-3-methoxy-2-methylpentanoate
CID 102110965
methyl 2-bromoacetate
CID 10487067
tert-butyl pentan-3-yl carbonate
CID 88907075
1-hydroxyethyl 2-bromoacetate
CID 139604093
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(3-amino-2-methylpentan-2-yl) acetate
CID 174797073
[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate?
The IUPAC name of [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate (CID 20547445) is [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate.
What is the SMILES notation for [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate?
The canonical SMILES for [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate is CCC(OC(CC)C(C)(C)OC(=O)CBr)C(C)(C)OC(=O)CBr.
What is the InChIKey of [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate?
The InChIKey is GRUPXDYPAKQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28Br2O5/c1-7-11(15(3,4)22-13(19)9-17)21-12(8-2)16(5,6)23-14(20)10-18/h11-12H,7-10H2,1-6H3.
What are the key properties of [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate?
[3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate has a molecular weight of 460.20 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-bromoacetyl)oxy-2-methylpentan-3-yl]oxy-2-methylpentan-2-yl] 2-bromoacetate is sourced from PubChem (CID 20547445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).