(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid

C15H16O4 — CID 170796667

IUPAC(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H16O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-11H,2,5H2,1H3,(H,16,17)/b4-3?,11-10+
InChIKeyLJMZJYPVRBFMGB-LAFUQKLUSA-N
MW260.29 g/mol
LogP2.75
Rot. Bonds6

About (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 170796667) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
PubChem CID170796667
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
SMILESCCOC(=O)CC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H16O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-11H,2,5H2,1H3,(H,16,17)/b4-3?,11-10+
InChIKeyLJMZJYPVRBFMGB-LAFUQKLUSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
CID 175386431
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid (CID 170796667) is (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid is CCOC(=O)CC=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is LJMZJYPVRBFMGB-LAFUQKLUSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-15(18)5-3-4-12-6-8-13(9-7-12)10-11-14(16)17/h3-4,6-11H,2,5H2,1H3,(H,16,17)/b4-3?,11-10+.
What are the key properties of (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).