pentan-2-yl 2,2,2-tribromoacetate

C7H11Br3O2 — CID 6432838

IUPACpentan-2-yl 2,2,2-tribromoacetate
SMILESCCCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C7H11Br3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyMJLVEJKVDIYJEE-UHFFFAOYSA-N
MW366.88 g/mol
LogP3.56
Rot. Bonds3

About pentan-2-yl 2,2,2-tribromoacetate

pentan-2-yl 2,2,2-tribromoacetate (PubChem CID 6432838) has the molecular formula C7H11Br3O2 and a molecular weight of 366.88 g/mol. Its IUPAC name is pentan-2-yl 2,2,2-tribromoacetate.

Molecular Properties

Compound Namepentan-2-yl 2,2,2-tribromoacetate
PubChem CID6432838
Molecular FormulaC7H11Br3O2
Molecular Weight366.88 g/mol
Exact Mass363.83
IUPAC Namepentan-2-yl 2,2,2-tribromoacetate
SMILESCCCC(C)OC(=O)C(Br)(Br)Br
InChIInChI=1S/C7H11Br3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyMJLVEJKVDIYJEE-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.88
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2,2,2-tribromoacetate?
The IUPAC name of pentan-2-yl 2,2,2-tribromoacetate (CID 6432838) is pentan-2-yl 2,2,2-tribromoacetate.
What is the SMILES notation for pentan-2-yl 2,2,2-tribromoacetate?
The canonical SMILES for pentan-2-yl 2,2,2-tribromoacetate is CCCC(C)OC(=O)C(Br)(Br)Br.
What is the InChIKey of pentan-2-yl 2,2,2-tribromoacetate?
The InChIKey is MJLVEJKVDIYJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Br3O2/c1-3-4-5(2)12-6(11)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 2,2,2-tribromoacetate?
pentan-2-yl 2,2,2-tribromoacetate has a molecular weight of 366.88 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2,2,2-tribromoacetate is sourced from PubChem (CID 6432838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).