6-bromoheptanoic acid

C7H13BrO2 — CID 18767531

IUPAC6-bromoheptanoic acid
SMILESCC(Br)CCCCC(=O)O
InChIInChI=1S/C7H13BrO2/c1-6(8)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyXHFVDFPSVLUTQE-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.41
Rot. Bonds5

About 6-bromoheptanoic acid

6-bromoheptanoic acid (PubChem CID 18767531) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 6-bromoheptanoic acid.

Molecular Properties

Compound Name6-bromoheptanoic acid
PubChem CID18767531
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name6-bromoheptanoic acid
SMILESCC(Br)CCCCC(=O)O
InChIInChI=1S/C7H13BrO2/c1-6(8)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyXHFVDFPSVLUTQE-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

15-bromohexadecanoic acid
CID 22242436
9-aminononanoic acid;9-bromodecanoic acid
CID 87177753
6,6-dibromohexanoic acid
CID 87666257
6-methyl-7-oxooctanoic acid
CID 71756573
16-methylheptadecanoic acid
CID 87200881
19-methylheptatriacontanedioic acid
CID 141009772
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
ethane-1,1-diol;hexanedioic acid
CID 160553867
(6S)-6-aminoheptanoic acid
CID 54134193

Frequently Asked Questions

What is the IUPAC name of 6-bromoheptanoic acid?
The IUPAC name of 6-bromoheptanoic acid (CID 18767531) is 6-bromoheptanoic acid.
What is the SMILES notation for 6-bromoheptanoic acid?
The canonical SMILES for 6-bromoheptanoic acid is CC(Br)CCCCC(=O)O.
What is the InChIKey of 6-bromoheptanoic acid?
The InChIKey is XHFVDFPSVLUTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-6(8)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 6-bromoheptanoic acid?
6-bromoheptanoic acid has a molecular weight of 209.08 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoheptanoic acid is sourced from PubChem (CID 18767531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).