(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid

C14H14O5S — CID 54733810

IUPAC(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
SMILESCCOC(=O)/C(=C\C=C(/O)C(=O)O)Sc1ccccc1
InChIInChI=1S/C14H14O5S/c1-2-19-14(18)12(9-8-11(15)13(16)17)20-10-6-4-3-5-7-10/h3-9,15H,2H2,1H3,(H,16,17)/b11-8-,12-9+
InChIKeyKOMOKAYHEXNUOG-QABOREQESA-N
MW294.33 g/mol
LogP2.75
Rot. Bonds6

About (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid

(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid (PubChem CID 54733810) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
PubChem CID54733810
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid
SMILESCCOC(=O)/C(=C\C=C(/O)C(=O)O)Sc1ccccc1
InChIInChI=1S/C14H14O5S/c1-2-19-14(18)12(9-8-11(15)13(16)17)20-10-6-4-3-5-7-10/h3-9,15H,2H2,1H3,(H,16,17)/b11-8-,12-9+
InChIKeyKOMOKAYHEXNUOG-QABOREQESA-N
XLogP2.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid (CID 54733810) is (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid is CCOC(=O)/C(=C\C=C(/O)C(=O)O)Sc1ccccc1.
What is the InChIKey of (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
The InChIKey is KOMOKAYHEXNUOG-QABOREQESA-N. The full InChI is InChI=1S/C14H14O5S/c1-2-19-14(18)12(9-8-11(15)13(16)17)20-10-6-4-3-5-7-10/h3-9,15H,2H2,1H3,(H,16,17)/b11-8-,12-9+.
What are the key properties of (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid?
(2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-ethoxy-2-hydroxy-6-oxo-5-phenylsulfanylhexa-2,4-dienoic acid is sourced from PubChem (CID 54733810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).