4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid

C15H17BrO4 — CID 177433661

IUPAC4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid
SMILESC=C(CC(CBr)c1ccc(C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C15H17BrO4/c1-3-20-15(19)10(2)8-13(9-16)11-4-6-12(7-5-11)14(17)18/h4-7,13H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyGUTOPPPHVUDVQW-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.37
Rot. Bonds7

About 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid

4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid (PubChem CID 177433661) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid
PubChem CID177433661
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid
SMILESC=C(CC(CBr)c1ccc(C(=O)O)cc1)C(=O)OCC
InChIInChI=1S/C15H17BrO4/c1-3-20-15(19)10(2)8-13(9-16)11-4-6-12(7-5-11)14(17)18/h4-7,13H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyGUTOPPPHVUDVQW-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
CID 177492191
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
5-O-tert-butyl 1-O-ethyl (4S)-4-benzamido-2-methylidenepentanedioate
CID 46845578
5-O-tert-butyl 1-O-ethyl 4-methylidene-2-phenylpentanedioate
CID 23215703
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
ethyl 4,4-dimethyl-2-methylidene-6-phenylheptanoate
CID 164668614
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid?
The IUPAC name of 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid (CID 177433661) is 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid.
What is the SMILES notation for 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid?
The canonical SMILES for 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid is C=C(CC(CBr)c1ccc(C(=O)O)cc1)C(=O)OCC.
What is the InChIKey of 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid?
The InChIKey is GUTOPPPHVUDVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-3-20-15(19)10(2)8-13(9-16)11-4-6-12(7-5-11)14(17)18/h4-7,13H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid?
4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid has a molecular weight of 341.20 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-4-ethoxycarbonylpent-4-en-2-yl)benzoic acid is sourced from PubChem (CID 177433661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).