(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one

C13H14O4 — CID 59924251

IUPAC(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC/C(=C(\O)c2ccccc2)C(=O)O1
InChIInChI=1S/C13H14O4/c1-13(2)16-8-10(12(15)17-13)11(14)9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3/b11-10+
InChIKeyZIGTWZXIWNKKSR-ZHACJKMWSA-N
MW234.25 g/mol
LogP2.27
Rot. Bonds1

About (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one

(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one (PubChem CID 59924251) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one
PubChem CID59924251
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one
SMILESCC1(C)OC/C(=C(\O)c2ccccc2)C(=O)O1
InChIInChI=1S/C13H14O4/c1-13(2)16-8-10(12(15)17-13)11(14)9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3/b11-10+
InChIKeyZIGTWZXIWNKKSR-ZHACJKMWSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one?
The IUPAC name of (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one (CID 59924251) is (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one.
What is the SMILES notation for (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one?
The canonical SMILES for (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one is CC1(C)OC/C(=C(\O)c2ccccc2)C(=O)O1.
What is the InChIKey of (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one?
The InChIKey is ZIGTWZXIWNKKSR-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)16-8-10(12(15)17-13)11(14)9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3/b11-10+.
What are the key properties of (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one?
(5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one has a molecular weight of 234.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[hydroxy(phenyl)methylidene]-2,2-dimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 59924251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).