2-bromooxyheptanoic acid

C7H13BrO3 — CID 151321599

IUPAC2-bromooxyheptanoic acid
SMILESCCCCCC(OBr)C(=O)O
InChIInChI=1S/C7H13BrO3/c1-2-3-4-5-6(11-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyOGORRIZYAYQQEC-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.35
Rot. Bonds6

About 2-bromooxyheptanoic acid

2-bromooxyheptanoic acid (PubChem CID 151321599) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is 2-bromooxyheptanoic acid.

Molecular Properties

Compound Name2-bromooxyheptanoic acid
PubChem CID151321599
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name2-bromooxyheptanoic acid
SMILESCCCCCC(OBr)C(=O)O
InChIInChI=1S/C7H13BrO3/c1-2-3-4-5-6(11-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyOGORRIZYAYQQEC-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-aminooxyheptanoic acid
CID 88524492
2-methoxypentacosanoic acid
CID 10476799
2-ethoxyicosanoic acid
CID 86106777
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
2-decoxydecanoic acid
CID 152638766

Frequently Asked Questions

What is the IUPAC name of 2-bromooxyheptanoic acid?
The IUPAC name of 2-bromooxyheptanoic acid (CID 151321599) is 2-bromooxyheptanoic acid.
What is the SMILES notation for 2-bromooxyheptanoic acid?
The canonical SMILES for 2-bromooxyheptanoic acid is CCCCCC(OBr)C(=O)O.
What is the InChIKey of 2-bromooxyheptanoic acid?
The InChIKey is OGORRIZYAYQQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-2-3-4-5-6(11-8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-bromooxyheptanoic acid?
2-bromooxyheptanoic acid has a molecular weight of 225.08 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromooxyheptanoic acid is sourced from PubChem (CID 151321599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).