2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid

C14H17BrO3 — CID 67879805

IUPAC2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
SMILESCCCCC(=O)C(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO3/c1-2-3-4-13(16)12(14(17)18)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,17,18)
InChIKeyAQOABGNSTNXPTI-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.45
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid

2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid (PubChem CID 67879805) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
PubChem CID67879805
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
SMILESCCCCC(=O)C(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrO3/c1-2-3-4-13(16)12(14(17)18)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,17,18)
InChIKeyAQOABGNSTNXPTI-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
CID 71427093
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779
2-amino-1-(4-bromophenyl)pentan-3-one
CID 77428237
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
2-amino-1-phenylheptan-3-one;hydrochloride
CID 142731464

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid (CID 67879805) is 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid is CCCCC(=O)C(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid?
The InChIKey is AQOABGNSTNXPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-2-3-4-13(16)12(14(17)18)9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid?
2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid is sourced from PubChem (CID 67879805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).