4-(bromomethyl)hexanoic acid

C7H13BrO2 — CID 88737518

IUPAC4-(bromomethyl)hexanoic acid
SMILESCCC(CBr)CCC(=O)O
InChIInChI=1S/C7H13BrO2/c1-2-6(5-8)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyHDOZZMKNPRKEET-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.27
Rot. Bonds5

About 4-(bromomethyl)hexanoic acid

4-(bromomethyl)hexanoic acid (PubChem CID 88737518) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 4-(bromomethyl)hexanoic acid.

Molecular Properties

Compound Name4-(bromomethyl)hexanoic acid
PubChem CID88737518
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name4-(bromomethyl)hexanoic acid
SMILESCCC(CBr)CCC(=O)O
InChIInChI=1S/C7H13BrO2/c1-2-6(5-8)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyHDOZZMKNPRKEET-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethylhexanedioic acid
CID 18477236
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
4-ethylicosanedioic acid;dihydrochloride
CID 89462723
3-(bromomethyl)pentan-1-ol
CID 87203201
(4S)-4-hydroxyhexanoic acid
CID 14057564
5-ethyldecanedioic acid
CID 54495296
7-ethylnonan-4-one
CID 537776
4-decyl-11-pentylnonadecanoic acid
CID 57279723
azane;7-ethyloctadecanedioic acid
CID 173365453
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
CID 57279279
6-ethylnonanoic acid
CID 19689071

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)hexanoic acid?
The IUPAC name of 4-(bromomethyl)hexanoic acid (CID 88737518) is 4-(bromomethyl)hexanoic acid.
What is the SMILES notation for 4-(bromomethyl)hexanoic acid?
The canonical SMILES for 4-(bromomethyl)hexanoic acid is CCC(CBr)CCC(=O)O.
What is the InChIKey of 4-(bromomethyl)hexanoic acid?
The InChIKey is HDOZZMKNPRKEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-2-6(5-8)3-4-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 4-(bromomethyl)hexanoic acid?
4-(bromomethyl)hexanoic acid has a molecular weight of 209.08 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)hexanoic acid is sourced from PubChem (CID 88737518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).