4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid

C14H12O3 — CID 122223275

IUPAC4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid
SMILESCC(=O)/C=C/c1ccccc1CC#CC(=O)O
InChIInChI=1S/C14H12O3/c1-11(15)9-10-13-6-3-2-5-12(13)7-4-8-14(16)17/h2-3,5-6,9-10H,7H2,1H3,(H,16,17)/b10-9+
InChIKeyYAZAVVAQHQSSED-MDZDMXLPSA-N
MW228.25 g/mol
LogP1.92
Rot. Bonds3

About 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid

4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid (PubChem CID 122223275) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid
PubChem CID122223275
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid
SMILESCC(=O)/C=C/c1ccccc1CC#CC(=O)O
InChIInChI=1S/C14H12O3/c1-11(15)9-10-13-6-3-2-5-12(13)7-4-8-14(16)17/h2-3,5-6,9-10H,7H2,1H3,(H,16,17)/b10-9+
InChIKeyYAZAVVAQHQSSED-MDZDMXLPSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
CID 91253043
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-4-(2-benzoylphenyl)but-3-en-2-one
CID 135039520
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
3-[2-(2-methylbut-2-enyl)phenyl]-1-phenylprop-2-en-1-one
CID 174912534
S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458306
(E)-4-[2-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 82184699
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid?
The IUPAC name of 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid (CID 122223275) is 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid.
What is the SMILES notation for 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid?
The canonical SMILES for 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid is CC(=O)/C=C/c1ccccc1CC#CC(=O)O.
What is the InChIKey of 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid?
The InChIKey is YAZAVVAQHQSSED-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H12O3/c1-11(15)9-10-13-6-3-2-5-12(13)7-4-8-14(16)17/h2-3,5-6,9-10H,7H2,1H3,(H,16,17)/b10-9+.
What are the key properties of 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid?
4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid has a molecular weight of 228.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid is sourced from PubChem (CID 122223275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).