(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid

C15H18O4 — CID 82053981

IUPAC(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(C)C)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H18O4/c1-4-19-14-7-5-11(10(2)3)9-12(14)13(16)6-8-15(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyYTCCWLMEMJBLAI-SOFGYWHQSA-N
MW262.31 g/mol
LogP3.03
Rot. Bonds6

About (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid

(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid (PubChem CID 82053981) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
PubChem CID82053981
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid
SMILESCCOc1ccc(C(C)C)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C15H18O4/c1-4-19-14-7-5-11(10(2)3)9-12(14)13(16)6-8-15(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyYTCCWLMEMJBLAI-SOFGYWHQSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.03
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

(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
(E)-4-(4-ethoxy-3-ethylphenyl)-4-oxobut-2-enoic acid
CID 82054206
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
(2-ethoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethanone
CID 82054009
1-(2-ethoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053998
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
1-(2-ethoxy-5-propan-2-ylphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 82054000
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
CID 82267193
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
4-[3-(2-ethoxy-5-propan-2-ylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 67794540
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
(E)-4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]-4-oxobut-2-enoic acid
CID 82051890

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid (CID 82053981) is (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid is CCOc1ccc(C(C)C)cc1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is YTCCWLMEMJBLAI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-14-7-5-11(10(2)3)9-12(14)13(16)6-8-15(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-ethoxy-5-propan-2-ylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82053981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).