6-bromo-4-(2-bromoethyl)hexanoic acid

C8H14Br2O2 — CID 139990739

IUPAC6-bromo-4-(2-bromoethyl)hexanoic acid
SMILESO=C(O)CCC(CCBr)CCBr
InChIInChI=1S/C8H14Br2O2/c9-5-3-7(4-6-10)1-2-8(11)12/h7H,1-6H2,(H,11,12)
InChIKeyBLIFFBYQGIVWFG-UHFFFAOYSA-N
MW302.01 g/mol
LogP3.04
Rot. Bonds7

About 6-bromo-4-(2-bromoethyl)hexanoic acid

6-bromo-4-(2-bromoethyl)hexanoic acid (PubChem CID 139990739) has the molecular formula C8H14Br2O2 and a molecular weight of 302.01 g/mol. Its IUPAC name is 6-bromo-4-(2-bromoethyl)hexanoic acid.

Molecular Properties

Compound Name6-bromo-4-(2-bromoethyl)hexanoic acid
PubChem CID139990739
Molecular FormulaC8H14Br2O2
Molecular Weight302.01 g/mol
Exact Mass299.94
IUPAC Name6-bromo-4-(2-bromoethyl)hexanoic acid
SMILESO=C(O)CCC(CCBr)CCBr
InChIInChI=1S/C8H14Br2O2/c9-5-3-7(4-6-10)1-2-8(11)12/h7H,1-6H2,(H,11,12)
InChIKeyBLIFFBYQGIVWFG-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.01
LogP ≤ 53.04
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

4-(bromomethyl)hexanoic acid
CID 88737518
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
CID 57279279
3-bromopropanoic acid;hydrobromide
CID 141443464
3-bromopropanoic acid;methane
CID 87431131
4-decyl-11-pentylnonadecanoic acid
CID 57279723
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
3-ethylhexanedioic acid
CID 18477236
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
5,5-dibromopentanoic acid
CID 54289064
3-(2-aminoethyl)hexanedioic acid
CID 141064631
4-aminopentanoic acid;ethane
CID 143436801
6,6-dibromohexanoic acid
CID 87666257

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(2-bromoethyl)hexanoic acid?
The IUPAC name of 6-bromo-4-(2-bromoethyl)hexanoic acid (CID 139990739) is 6-bromo-4-(2-bromoethyl)hexanoic acid.
What is the SMILES notation for 6-bromo-4-(2-bromoethyl)hexanoic acid?
The canonical SMILES for 6-bromo-4-(2-bromoethyl)hexanoic acid is O=C(O)CCC(CCBr)CCBr.
What is the InChIKey of 6-bromo-4-(2-bromoethyl)hexanoic acid?
The InChIKey is BLIFFBYQGIVWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Br2O2/c9-5-3-7(4-6-10)1-2-8(11)12/h7H,1-6H2,(H,11,12).
What are the key properties of 6-bromo-4-(2-bromoethyl)hexanoic acid?
6-bromo-4-(2-bromoethyl)hexanoic acid has a molecular weight of 302.01 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(2-bromoethyl)hexanoic acid is sourced from PubChem (CID 139990739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).