4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid

C13H15BrO3 — CID 129404394

IUPAC4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid
SMILESCC[C@@H](C[C@H](Br)C=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15BrO3/c1-2-9(7-12(14)8-15)10-3-5-11(6-4-10)13(16)17/h3-6,8-9,12H,2,7H2,1H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyWWSVWEIVFOLBST-CABZTGNLSA-N
MW299.16 g/mol
LogP3.23
Rot. Bonds6

About 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid

4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid (PubChem CID 129404394) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid
PubChem CID129404394
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid
SMILESCC[C@@H](C[C@H](Br)C=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15BrO3/c1-2-9(7-12(14)8-15)10-3-5-11(6-4-10)13(16)17/h3-6,8-9,12H,2,7H2,1H3,(H,16,17)/t9-,12-/m0/s1
InChIKeyWWSVWEIVFOLBST-CABZTGNLSA-N
XLogP3.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,5R)-5-bromo-6-oxohexan-3-yl]benzoic acid
CID 129404396
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
4-(3,11-diphenyltetradecan-7-yl)benzoic acid
CID 134941596
2-(1,3-diphenylpentyl)propanedioyl dibromide
CID 140733677
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
4-(1-methoxypropyl)benzoic acid
CID 69343371
acetic acid;terephthalic acid
CID 158530154
4-[1-(4-bromophenyl)propylamino]benzoic acid
CID 43321634
4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745
butanal;terephthalic acid
CID 174990552

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid?
The IUPAC name of 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid (CID 129404394) is 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid is CC[C@@H](C[C@H](Br)C=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid?
The InChIKey is WWSVWEIVFOLBST-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-9(7-12(14)8-15)10-3-5-11(6-4-10)13(16)17/h3-6,8-9,12H,2,7H2,1H3,(H,16,17)/t9-,12-/m0/s1.
What are the key properties of 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid?
4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-5-bromo-6-oxohexan-3-yl]benzoic acid is sourced from PubChem (CID 129404394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).