2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione

C19H28O4 — CID 59271051

IUPAC2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione
SMILESCC1CCC(=O)C(CC2CCC(=O)C(C)CCC2=O)CCC1=O
InChIInChI=1S/C19H28O4/c1-12-3-7-18(22)14(5-9-16(12)20)11-15-6-10-17(21)13(2)4-8-19(15)23/h12-15H,3-11H2,1-2H3
InChIKeyMLQBQUADSQSQHN-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.31
Rot. Bonds2

About 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione

2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione (PubChem CID 59271051) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione.

Molecular Properties

Compound Name2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione
PubChem CID59271051
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione
SMILESCC1CCC(=O)C(CC2CCC(=O)C(C)CCC2=O)CCC1=O
InChIInChI=1S/C19H28O4/c1-12-3-7-18(22)14(5-9-16(12)20)11-15-6-10-17(21)13(2)4-8-19(15)23/h12-15H,3-11H2,1-2H3
InChIKeyMLQBQUADSQSQHN-UHFFFAOYSA-N
XLogP3.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione?
The IUPAC name of 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione (CID 59271051) is 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione.
What is the SMILES notation for 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione?
The canonical SMILES for 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione is CC1CCC(=O)C(CC2CCC(=O)C(C)CCC2=O)CCC1=O.
What is the InChIKey of 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione?
The InChIKey is MLQBQUADSQSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-3-7-18(22)14(5-9-16(12)20)11-15-6-10-17(21)13(2)4-8-19(15)23/h12-15H,3-11H2,1-2H3.
What are the key properties of 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione?
2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione has a molecular weight of 320.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione is sourced from PubChem (CID 59271051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).