4-bromo-3-hydroxydodecanoic acid

C12H23BrO3 — CID 88665976

IUPAC4-bromo-3-hydroxydodecanoic acid
SMILESCCCCCCCCC(Br)C(O)CC(=O)O
InChIInChI=1S/C12H23BrO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)
InChIKeyXHXAOIKPTTVTMJ-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.34
Rot. Bonds10

About 4-bromo-3-hydroxydodecanoic acid

4-bromo-3-hydroxydodecanoic acid (PubChem CID 88665976) has the molecular formula C12H23BrO3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 4-bromo-3-hydroxydodecanoic acid.

Molecular Properties

Compound Name4-bromo-3-hydroxydodecanoic acid
PubChem CID88665976
Molecular FormulaC12H23BrO3
Molecular Weight295.22 g/mol
Exact Mass294.08
IUPAC Name4-bromo-3-hydroxydodecanoic acid
SMILESCCCCCCCCC(Br)C(O)CC(=O)O
InChIInChI=1S/C12H23BrO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16)
InChIKeyXHXAOIKPTTVTMJ-UHFFFAOYSA-N
XLogP3.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.34
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

3,4-dihydroxypentadecanoic acid
CID 22348655
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
4-chloro-3-hydroxydecanoic acid
CID 88665984
3-hydroxy-4-methylnonanoic acid
CID 118395332
3-methylnonadecanoic acid
CID 13392624
3-hydroxyoctadecanoic acid
CID 158545826
(3S)-3-methylhexadecanoic acid
CID 54227409
3-hydroxytetracosanoic acid
CID 5312781
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxydodecanoic acid?
The IUPAC name of 4-bromo-3-hydroxydodecanoic acid (CID 88665976) is 4-bromo-3-hydroxydodecanoic acid.
What is the SMILES notation for 4-bromo-3-hydroxydodecanoic acid?
The canonical SMILES for 4-bromo-3-hydroxydodecanoic acid is CCCCCCCCC(Br)C(O)CC(=O)O.
What is the InChIKey of 4-bromo-3-hydroxydodecanoic acid?
The InChIKey is XHXAOIKPTTVTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-hydroxydodecanoic acid?
4-bromo-3-hydroxydodecanoic acid has a molecular weight of 295.22 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxydodecanoic acid is sourced from PubChem (CID 88665976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).