6-bromo-2-(1-hydroxyethyl)hexanoic acid

C8H15BrO3 — CID 87368284

IUPAC6-bromo-2-(1-hydroxyethyl)hexanoic acid
SMILESCC(O)C(CCCCBr)C(=O)O
InChIInChI=1S/C8H15BrO3/c1-6(10)7(8(11)12)4-2-3-5-9/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyXYEMQCLCEQAUMZ-UHFFFAOYSA-N
MW239.11 g/mol
LogP1.63
Rot. Bonds6

About 6-bromo-2-(1-hydroxyethyl)hexanoic acid

6-bromo-2-(1-hydroxyethyl)hexanoic acid (PubChem CID 87368284) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is 6-bromo-2-(1-hydroxyethyl)hexanoic acid.

Molecular Properties

Compound Name6-bromo-2-(1-hydroxyethyl)hexanoic acid
PubChem CID87368284
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name6-bromo-2-(1-hydroxyethyl)hexanoic acid
SMILESCC(O)C(CCCCBr)C(=O)O
InChIInChI=1S/C8H15BrO3/c1-6(10)7(8(11)12)4-2-3-5-9/h6-7,10H,2-5H2,1H3,(H,11,12)
InChIKeyXYEMQCLCEQAUMZ-UHFFFAOYSA-N
XLogP1.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2-acetyl-10-bromodecanoic acid
CID 154118814
(Z)-2-(1-hydroxyethyl)octadec-9-enoic acid
CID 141002833
6-bromo-3-hydroxy-2-methylhexanoic acid
CID 14637746
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
6-bromo-2,3-dimethylhexanoic acid
CID 18942136
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
ethane;2-propan-2-ylpentanoic acid
CID 175540570
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(2-bromo-1-hydroxyethyl)pentanoic acid
CID 87961600

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-hydroxyethyl)hexanoic acid?
The IUPAC name of 6-bromo-2-(1-hydroxyethyl)hexanoic acid (CID 87368284) is 6-bromo-2-(1-hydroxyethyl)hexanoic acid.
What is the SMILES notation for 6-bromo-2-(1-hydroxyethyl)hexanoic acid?
The canonical SMILES for 6-bromo-2-(1-hydroxyethyl)hexanoic acid is CC(O)C(CCCCBr)C(=O)O.
What is the InChIKey of 6-bromo-2-(1-hydroxyethyl)hexanoic acid?
The InChIKey is XYEMQCLCEQAUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-6(10)7(8(11)12)4-2-3-5-9/h6-7,10H,2-5H2,1H3,(H,11,12).
What are the key properties of 6-bromo-2-(1-hydroxyethyl)hexanoic acid?
6-bromo-2-(1-hydroxyethyl)hexanoic acid has a molecular weight of 239.11 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-hydroxyethyl)hexanoic acid is sourced from PubChem (CID 87368284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).