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

C15H20O4 — CID 2748015

IUPAC5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
SMILESCC1CC(=O)C(CC2C(=O)CC(C)CC2=O)C(=O)C1
InChIInChI=1S/C15H20O4/c1-8-3-12(16)10(13(17)4-8)7-11-14(18)5-9(2)6-15(11)19/h8-11H,3-7H2,1-2H3
InChIKeyCHBAQLXFYDRYMG-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.75
Rot. Bonds2

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

5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione (PubChem CID 2748015) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
PubChem CID2748015
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
SMILESCC1CC(=O)C(CC2C(=O)CC(C)CC2=O)C(=O)C1
InChIInChI=1S/C15H20O4/c1-8-3-12(16)10(13(17)4-8)7-11-14(18)5-9(2)6-15(11)19/h8-11H,3-7H2,1-2H3
InChIKeyCHBAQLXFYDRYMG-UHFFFAOYSA-N
XLogP1.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione?
The IUPAC name of 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione (CID 2748015) is 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione is CC1CC(=O)C(CC2C(=O)CC(C)CC2=O)C(=O)C1.
What is the InChIKey of 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione?
The InChIKey is CHBAQLXFYDRYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-3-12(16)10(13(17)4-8)7-11-14(18)5-9(2)6-15(11)19/h8-11H,3-7H2,1-2H3.
What are the key properties of 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione?
5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-methyl-2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione is sourced from PubChem (CID 2748015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).