5-bromo-5-phenylpentanoic acid

C11H13BrO2 — CID 174858341

IUPAC5-bromo-5-phenylpentanoic acid
SMILESO=C(O)CCCC(Br)c1ccccc1
InChIInChI=1S/C11H13BrO2/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
InChIKeyGKUAKSUYGFAKNH-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.38
Rot. Bonds5

About 5-bromo-5-phenylpentanoic acid

5-bromo-5-phenylpentanoic acid (PubChem CID 174858341) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 5-bromo-5-phenylpentanoic acid.

Molecular Properties

Compound Name5-bromo-5-phenylpentanoic acid
PubChem CID174858341
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name5-bromo-5-phenylpentanoic acid
SMILESO=C(O)CCCC(Br)c1ccccc1
InChIInChI=1S/C11H13BrO2/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
InChIKeyGKUAKSUYGFAKNH-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.38
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

5-phenylnonanedioic acid
CID 54103206
5-bromo-5-phenylpentan-2-one
CID 70081529
5,5-dibromopentanoic acid
CID 54289064
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
6-fluoro-6-phenylhexanoic acid
CID 70054294
6-hydrazinyl-6-oxo-5-phenylhexanoic acid
CID 67909568
2-phenyloctadecanedioic acid
CID 23016344
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
5-(1,3-dioxoisoindol-2-yl)hexanoic acid
CID 15847422
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
1-bromohex-5-enylbenzene
CID 13296849
benzenethiol;hexanedioic acid
CID 70583090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-phenylpentanoic acid?
The IUPAC name of 5-bromo-5-phenylpentanoic acid (CID 174858341) is 5-bromo-5-phenylpentanoic acid.
What is the SMILES notation for 5-bromo-5-phenylpentanoic acid?
The canonical SMILES for 5-bromo-5-phenylpentanoic acid is O=C(O)CCCC(Br)c1ccccc1.
What is the InChIKey of 5-bromo-5-phenylpentanoic acid?
The InChIKey is GKUAKSUYGFAKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14).
What are the key properties of 5-bromo-5-phenylpentanoic acid?
5-bromo-5-phenylpentanoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-phenylpentanoic acid is sourced from PubChem (CID 174858341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).