6-bromo-5,5-dimethoxyhexanoic acid

C8H15BrO4 — CID 151152852

IUPAC6-bromo-5,5-dimethoxyhexanoic acid
SMILESCOC(CBr)(CCCC(=O)O)OC
InChIInChI=1S/C8H15BrO4/c1-12-8(6-9,13-2)5-3-4-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyMYPAGXFBLIPPCQ-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.63
Rot. Bonds7

About 6-bromo-5,5-dimethoxyhexanoic acid

6-bromo-5,5-dimethoxyhexanoic acid (PubChem CID 151152852) has the molecular formula C8H15BrO4 and a molecular weight of 255.11 g/mol. Its IUPAC name is 6-bromo-5,5-dimethoxyhexanoic acid.

Molecular Properties

Compound Name6-bromo-5,5-dimethoxyhexanoic acid
PubChem CID151152852
Molecular FormulaC8H15BrO4
Molecular Weight255.11 g/mol
Exact Mass254.02
IUPAC Name6-bromo-5,5-dimethoxyhexanoic acid
SMILESCOC(CBr)(CCCC(=O)O)OC
InChIInChI=1S/C8H15BrO4/c1-12-8(6-9,13-2)5-3-4-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyMYPAGXFBLIPPCQ-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

chloromethane;pentanedioic acid
CID 159659659
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
5,5-difluorohexanoic acid
CID 53418167
ruthenium;tris(2,2,3,3-tetramethylheptanedioic acid)
CID 173029770
5,8,11,14-tetraoxooctadecanedioic acid
CID 57306200
2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
CID 19833587
7-bromo-6-oxoheptanoic acid
CID 57379211
5,5-diethoxyhexanoic acid
CID 174569404
5-hydroxy-5,6,6-trimethylheptanoic acid
CID 139885308
6-methoxy-5-oxohexanoic acid
CID 46897878
ethane;pentanoic acid
CID 142198531
8-bromooctanoic acid;8-methoxyoctanoic acid
CID 159933343

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,5-dimethoxyhexanoic acid?
The IUPAC name of 6-bromo-5,5-dimethoxyhexanoic acid (CID 151152852) is 6-bromo-5,5-dimethoxyhexanoic acid.
What is the SMILES notation for 6-bromo-5,5-dimethoxyhexanoic acid?
The canonical SMILES for 6-bromo-5,5-dimethoxyhexanoic acid is COC(CBr)(CCCC(=O)O)OC.
What is the InChIKey of 6-bromo-5,5-dimethoxyhexanoic acid?
The InChIKey is MYPAGXFBLIPPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO4/c1-12-8(6-9,13-2)5-3-4-7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 6-bromo-5,5-dimethoxyhexanoic acid?
6-bromo-5,5-dimethoxyhexanoic acid has a molecular weight of 255.11 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,5-dimethoxyhexanoic acid is sourced from PubChem (CID 151152852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).