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

C18H22O4 — CID 615241

IUPAC2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1c(C)c(C)c(C=C2C(=O)OC(C)(C)OC2=O)c(C)c1C
InChIInChI=1S/C18H22O4/c1-9-10(2)12(4)14(13(5)11(9)3)8-15-16(19)21-18(6,7)22-17(15)20/h8H,1-7H3
InChIKeyCRCZCFKCFKICPA-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.45
Rot. Bonds1

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

2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 615241) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID615241
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1c(C)c(C)c(C=C2C(=O)OC(C)(C)OC2=O)c(C)c1C
InChIInChI=1S/C18H22O4/c1-9-10(2)12(4)14(13(5)11(9)3)8-15-16(19)21-18(6,7)22-17(15)20/h8H,1-7H3
InChIKeyCRCZCFKCFKICPA-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 615241) is 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione is Cc1c(C)c(C)c(C=C2C(=O)OC(C)(C)OC2=O)c(C)c1C.
What is the InChIKey of 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CRCZCFKCFKICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-10(2)12(4)14(13(5)11(9)3)8-15-16(19)21-18(6,7)22-17(15)20/h8H,1-7H3.
What are the key properties of 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 302.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).