7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid

C12H19BrO4 — CID 20556063

IUPAC7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1Br
InChIInChI=1S/C12H19BrO4/c13-12-8(9(14)7-10(12)15)5-3-1-2-4-6-11(16)17/h8,10,12,15H,1-7H2,(H,16,17)
InChIKeySEJPQYKHJVHYQW-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.12
Rot. Bonds7

About 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid

7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid (PubChem CID 20556063) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid.

Molecular Properties

Compound Name7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
PubChem CID20556063
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
SMILESO=C(O)CCCCCCC1C(=O)CC(O)C1Br
InChIInChI=1S/C12H19BrO4/c13-12-8(9(14)7-10(12)15)5-3-1-2-4-6-11(16)17/h8,10,12,15H,1-7H2,(H,16,17)
InChIKeySEJPQYKHJVHYQW-UHFFFAOYSA-N
XLogP2.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
8-[(1R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71684390
8-[(1R,2R,5S)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 35022131
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
CID 71751558
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
7-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18623891
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791574
7-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955406

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid?
The IUPAC name of 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid (CID 20556063) is 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid.
What is the SMILES notation for 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid?
The canonical SMILES for 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid is O=C(O)CCCCCCC1C(=O)CC(O)C1Br.
What is the InChIKey of 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid?
The InChIKey is SEJPQYKHJVHYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO4/c13-12-8(9(14)7-10(12)15)5-3-1-2-4-6-11(16)17/h8,10,12,15H,1-7H2,(H,16,17).
What are the key properties of 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid?
7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid has a molecular weight of 307.18 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid is sourced from PubChem (CID 20556063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).