2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate

C16H30Br2O4 — CID 165001540

IUPAC2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(Br)C(=O)O.CCOC(=O)C(Br)CC(C)(C)C
InChIInChI=1S/C9H17BrO2.C7H13BrO2/c1-5-12-8(11)7(10)6-9(2,3)4;1-7(2,3)4-5(8)6(9)10/h7H,5-6H2,1-4H3;5H,4H2,1-3H3,(H,9,10)
InChIKeyIHZYDUJZLDQQGA-UHFFFAOYSA-N
MW446.22 g/mol
LogP5.02
Rot. Bonds5

About 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate

2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate (PubChem CID 165001540) has the molecular formula C16H30Br2O4 and a molecular weight of 446.22 g/mol. Its IUPAC name is 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
PubChem CID165001540
Molecular FormulaC16H30Br2O4
Molecular Weight446.22 g/mol
Exact Mass444.05
IUPAC Name2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(Br)C(=O)O.CCOC(=O)C(Br)CC(C)(C)C
InChIInChI=1S/C9H17BrO2.C7H13BrO2/c1-5-12-8(11)7(10)6-9(2,3)4;1-7(2,3)4-5(8)6(9)10/h7H,5-6H2,1-4H3;5H,4H2,1-3H3,(H,9,10)
InChIKeyIHZYDUJZLDQQGA-UHFFFAOYSA-N
XLogP5.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate?
The IUPAC name of 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate (CID 165001540) is 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate.
What is the SMILES notation for 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate?
The canonical SMILES for 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate is CC(C)(C)CC(Br)C(=O)O.CCOC(=O)C(Br)CC(C)(C)C.
What is the InChIKey of 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate?
The InChIKey is IHZYDUJZLDQQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2.C7H13BrO2/c1-5-12-8(11)7(10)6-9(2,3)4;1-7(2,3)4-5(8)6(9)10/h7H,5-6H2,1-4H3;5H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate?
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate has a molecular weight of 446.22 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate is sourced from PubChem (CID 165001540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).