2-benzoyl-4-bromopent-4-enoic acid

C12H11BrO3 — CID 142685520

IUPAC2-benzoyl-4-bromopent-4-enoic acid
SMILESC=C(Br)CC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H11BrO3/c1-8(13)7-10(12(15)16)11(14)9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,15,16)
InChIKeyUANCHSKFNOJZSC-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.87
Rot. Bonds5

About 2-benzoyl-4-bromopent-4-enoic acid

2-benzoyl-4-bromopent-4-enoic acid (PubChem CID 142685520) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-benzoyl-4-bromopent-4-enoic acid.

Molecular Properties

Compound Name2-benzoyl-4-bromopent-4-enoic acid
PubChem CID142685520
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-benzoyl-4-bromopent-4-enoic acid
SMILESC=C(Br)CC(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H11BrO3/c1-8(13)7-10(12(15)16)11(14)9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,15,16)
InChIKeyUANCHSKFNOJZSC-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.87
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

2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
CID 158534697
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2-benzoyl-11-phenylundecanoic acid
CID 54512178
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-chloro-4-methyl-1-phenylpent-4-en-1-one
CID 14508132
5-benzoyl-6-oxo-6-phenylhex-2-enal
CID 173141184
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
1-phenyl-2-[(Z)-2-phenylbut-2-enyl]butane-1,3-dione
CID 101458406
3-bromo-2,4-dioxo-4-phenylbutanoic acid
CID 142761729
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 118056805

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-bromopent-4-enoic acid?
The IUPAC name of 2-benzoyl-4-bromopent-4-enoic acid (CID 142685520) is 2-benzoyl-4-bromopent-4-enoic acid.
What is the SMILES notation for 2-benzoyl-4-bromopent-4-enoic acid?
The canonical SMILES for 2-benzoyl-4-bromopent-4-enoic acid is C=C(Br)CC(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-4-bromopent-4-enoic acid?
The InChIKey is UANCHSKFNOJZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-8(13)7-10(12(15)16)11(14)9-5-3-2-4-6-9/h2-6,10H,1,7H2,(H,15,16).
What are the key properties of 2-benzoyl-4-bromopent-4-enoic acid?
2-benzoyl-4-bromopent-4-enoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-bromopent-4-enoic acid is sourced from PubChem (CID 142685520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).