7-bromo-6-oxoheptanoic acid

C7H11BrO3 — CID 57379211

IUPAC7-bromo-6-oxoheptanoic acid
SMILESO=C(O)CCCCC(=O)CBr
InChIInChI=1S/C7H11BrO3/c8-5-6(9)3-1-2-4-7(10)11/h1-5H2,(H,10,11)
InChIKeyQQRCVAXGZKZAHZ-UHFFFAOYSA-N
MW223.07 g/mol
LogP1.60
Rot. Bonds6

About 7-bromo-6-oxoheptanoic acid

7-bromo-6-oxoheptanoic acid (PubChem CID 57379211) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is 7-bromo-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-bromo-6-oxoheptanoic acid
PubChem CID57379211
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Name7-bromo-6-oxoheptanoic acid
SMILESO=C(O)CCCCC(=O)CBr
InChIInChI=1S/C7H11BrO3/c8-5-6(9)3-1-2-4-7(10)11/h1-5H2,(H,10,11)
InChIKeyQQRCVAXGZKZAHZ-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,8,11,14-tetraoxooctadecanedioic acid
CID 57306200
8-hydroxy-6-oxooctanoic acid
CID 22280337
6,8-dioxotridecanedioic acid
CID 59648927
6-oxononanoic acid
CID 5282981
15-hydroxy-6-oxopentadecanoic acid
CID 154126593
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765
azane;hexanedioic acid
CID 14323449

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-oxoheptanoic acid?
The IUPAC name of 7-bromo-6-oxoheptanoic acid (CID 57379211) is 7-bromo-6-oxoheptanoic acid.
What is the SMILES notation for 7-bromo-6-oxoheptanoic acid?
The canonical SMILES for 7-bromo-6-oxoheptanoic acid is O=C(O)CCCCC(=O)CBr.
What is the InChIKey of 7-bromo-6-oxoheptanoic acid?
The InChIKey is QQRCVAXGZKZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO3/c8-5-6(9)3-1-2-4-7(10)11/h1-5H2,(H,10,11).
What are the key properties of 7-bromo-6-oxoheptanoic acid?
7-bromo-6-oxoheptanoic acid has a molecular weight of 223.07 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-oxoheptanoic acid is sourced from PubChem (CID 57379211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).