5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H12Cl2O5 — CID 168600289

IUPAC5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(Cl)cc(CO)cc2Cl)C(=O)O1
InChIInChI=1S/C14H12Cl2O5/c1-14(2)20-12(18)9(13(19)21-14)5-8-10(15)3-7(6-17)4-11(8)16/h3-5,17H,6H2,1-2H3
InChIKeyVYTNRYVWFRXIGV-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.71
Rot. Bonds2

About 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600289) has the molecular formula C14H12Cl2O5 and a molecular weight of 331.15 g/mol. Its IUPAC name is 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600289
Molecular FormulaC14H12Cl2O5
Molecular Weight331.15 g/mol
Exact Mass330.01
IUPAC Name5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(Cl)cc(CO)cc2Cl)C(=O)O1
InChIInChI=1S/C14H12Cl2O5/c1-14(2)20-12(18)9(13(19)21-14)5-8-10(15)3-7(6-17)4-11(8)16/h3-5,17H,6H2,1-2H3
InChIKeyVYTNRYVWFRXIGV-UHFFFAOYSA-N
XLogP2.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600289) is 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2c(Cl)cc(CO)cc2Cl)C(=O)O1.
What is the InChIKey of 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VYTNRYVWFRXIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O5/c1-14(2)20-12(18)9(13(19)21-14)5-8-10(15)3-7(6-17)4-11(8)16/h3-5,17H,6H2,1-2H3.
What are the key properties of 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 331.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-dichloro-4-(hydroxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).