(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid

C12H12O4 — CID 14112183

IUPAC(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid
SMILESCC(OC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-9(10-5-3-2-4-6-10)16-12(15)8-7-11(13)14/h2-9H,1H3,(H,13,14)/b8-7+
InChIKeyLFSLBFQHEUIJDD-BQYQJAHWSA-N
MW220.22 g/mol
LogP1.93
Rot. Bonds4

About (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid

(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid (PubChem CID 14112183) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid
PubChem CID14112183
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid
SMILESCC(OC(=O)/C=C/C(=O)O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-9(10-5-3-2-4-6-10)16-12(15)8-7-11(13)14/h2-9H,1H3,(H,13,14)/b8-7+
InChIKeyLFSLBFQHEUIJDD-BQYQJAHWSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid (CID 14112183) is (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid is CC(OC(=O)/C=C/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid?
The InChIKey is LFSLBFQHEUIJDD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O4/c1-9(10-5-3-2-4-6-10)16-12(15)8-7-11(13)14/h2-9H,1H3,(H,13,14)/b8-7+.
What are the key properties of (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid?
(E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1-phenylethoxy)but-2-enoic acid is sourced from PubChem (CID 14112183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).