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

C20H24O5 — CID 168598141

IUPAC5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(COC3CCCCC3)cc2)C(=O)O1
InChIInChI=1S/C20H24O5/c1-20(2)24-18(21)17(19(22)25-20)12-14-8-10-15(11-9-14)13-23-16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3
InChIKeyYDIWGRGILJZAQU-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.76
Rot. Bonds4

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

5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598141) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598141
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(COC3CCCCC3)cc2)C(=O)O1
InChIInChI=1S/C20H24O5/c1-20(2)24-18(21)17(19(22)25-20)12-14-8-10-15(11-9-14)13-23-16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3
InChIKeyYDIWGRGILJZAQU-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
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-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598141) is 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(COC3CCCCC3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YDIWGRGILJZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-20(2)24-18(21)17(19(22)25-20)12-14-8-10-15(11-9-14)13-23-16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3.
What are the key properties of 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 344.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclohexyloxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).