4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid

C12H10O4 — CID 68934918

IUPAC4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
SMILESC=Cc1ccc(OC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H10O4/c1-2-9-3-5-10(6-4-9)16-12(15)8-7-11(13)14/h2-8H,1H2,(H,13,14)
InChIKeyYETWZTGMJZYASH-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.88
Rot. Bonds4

About 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid

4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid (PubChem CID 68934918) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
PubChem CID68934918
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
SMILESC=Cc1ccc(OC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H10O4/c1-2-9-3-5-10(6-4-9)16-12(15)8-7-11(13)14/h2-8H,1H2,(H,13,14)
InChIKeyYETWZTGMJZYASH-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
(Z)-but-2-enedioic acid;styrene
CID 67731875
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
but-2-enedioic acid;ethane-1,2-diol;styrene
CID 157276113
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425962
(Z)-4-[4-(hydrazinesulfonyl)phenoxy]-4-oxobut-2-enoic acid
CID 67617126

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid (CID 68934918) is 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid is C=Cc1ccc(OC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid?
The InChIKey is YETWZTGMJZYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-9-3-5-10(6-4-9)16-12(15)8-7-11(13)14/h2-8H,1H2,(H,13,14).
What are the key properties of 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid?
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 68934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).