4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione

C19H20O5 — CID 89182206

IUPAC4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione
SMILESCC1(c2ccc(C3(C)CC(=O)OC(=O)C3)cc2)CC(=O)CC(=O)C1
InChIInChI=1S/C19H20O5/c1-18(8-14(20)7-15(21)9-18)12-3-5-13(6-4-12)19(2)10-16(22)24-17(23)11-19/h3-6H,7-11H2,1-2H3
InChIKeyUFWYZGBYLGKFHU-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.39
Rot. Bonds2

About 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione

4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione (PubChem CID 89182206) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione.

Molecular Properties

Compound Name4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione
PubChem CID89182206
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione
SMILESCC1(c2ccc(C3(C)CC(=O)OC(=O)C3)cc2)CC(=O)CC(=O)C1
InChIInChI=1S/C19H20O5/c1-18(8-14(20)7-15(21)9-18)12-3-5-13(6-4-12)19(2)10-16(22)24-17(23)11-19/h3-6H,7-11H2,1-2H3
InChIKeyUFWYZGBYLGKFHU-UHFFFAOYSA-N
XLogP2.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione?
The IUPAC name of 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione (CID 89182206) is 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione.
What is the SMILES notation for 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione?
The canonical SMILES for 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione is CC1(c2ccc(C3(C)CC(=O)OC(=O)C3)cc2)CC(=O)CC(=O)C1.
What is the InChIKey of 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione?
The InChIKey is UFWYZGBYLGKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-18(8-14(20)7-15(21)9-18)12-3-5-13(6-4-12)19(2)10-16(22)24-17(23)11-19/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione?
4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione has a molecular weight of 328.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(1-methyl-3,5-dioxocyclohexyl)phenyl]oxane-2,6-dione is sourced from PubChem (CID 89182206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).