acetic acid;5,5,5-tribromo-2-methylpentan-2-ol

C8H15Br3O3 — CID 71395814

IUPACacetic acid;5,5,5-tribromo-2-methylpentan-2-ol
SMILESCC(=O)O.CC(C)(O)CCC(Br)(Br)Br
InChIInChI=1S/C6H11Br3O.C2H4O2/c1-5(2,10)3-4-6(7,8)9;1-2(3)4/h10H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyADIOEJMTTIRDSO-UHFFFAOYSA-N
MW398.92 g/mol
LogP3.47
Rot. Bonds2

About acetic acid;5,5,5-tribromo-2-methylpentan-2-ol

acetic acid;5,5,5-tribromo-2-methylpentan-2-ol (PubChem CID 71395814) has the molecular formula C8H15Br3O3 and a molecular weight of 398.92 g/mol. Its IUPAC name is acetic acid;5,5,5-tribromo-2-methylpentan-2-ol.

Molecular Properties

Compound Nameacetic acid;5,5,5-tribromo-2-methylpentan-2-ol
PubChem CID71395814
Molecular FormulaC8H15Br3O3
Molecular Weight398.92 g/mol
Exact Mass395.86
IUPAC Nameacetic acid;5,5,5-tribromo-2-methylpentan-2-ol
SMILESCC(=O)O.CC(C)(O)CCC(Br)(Br)Br
InChIInChI=1S/C6H11Br3O.C2H4O2/c1-5(2,10)3-4-6(7,8)9;1-2(3)4/h10H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyADIOEJMTTIRDSO-UHFFFAOYSA-N
XLogP3.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
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 acetic acid;5,5,5-tribromo-2-methylpentan-2-ol?
The IUPAC name of acetic acid;5,5,5-tribromo-2-methylpentan-2-ol (CID 71395814) is acetic acid;5,5,5-tribromo-2-methylpentan-2-ol.
What is the SMILES notation for acetic acid;5,5,5-tribromo-2-methylpentan-2-ol?
The canonical SMILES for acetic acid;5,5,5-tribromo-2-methylpentan-2-ol is CC(=O)O.CC(C)(O)CCC(Br)(Br)Br.
What is the InChIKey of acetic acid;5,5,5-tribromo-2-methylpentan-2-ol?
The InChIKey is ADIOEJMTTIRDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Br3O.C2H4O2/c1-5(2,10)3-4-6(7,8)9;1-2(3)4/h10H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;5,5,5-tribromo-2-methylpentan-2-ol?
acetic acid;5,5,5-tribromo-2-methylpentan-2-ol has a molecular weight of 398.92 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,5,5-tribromo-2-methylpentan-2-ol is sourced from PubChem (CID 71395814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).