2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione

C11H16O3 — CID 539030

IUPAC2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C11H16O3/c1-8(12)6-7-11(2)9(13)4-3-5-10(11)14/h3-7H2,1-2H3
InChIKeyZNVNGGMKNCURSF-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.68
Rot. Bonds3

About 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione

2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione (PubChem CID 539030) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione
PubChem CID539030
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione
SMILESCC(=O)CCC1(C)C(=O)CCCC1=O
InChIInChI=1S/C11H16O3/c1-8(12)6-7-11(2)9(13)4-3-5-10(11)14/h3-7H2,1-2H3
InChIKeyZNVNGGMKNCURSF-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione (CID 539030) is 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione is CC(=O)CCC1(C)C(=O)CCCC1=O.
What is the InChIKey of 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione?
The InChIKey is ZNVNGGMKNCURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)6-7-11(2)9(13)4-3-5-10(11)14/h3-7H2,1-2H3.
What are the key properties of 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione?
2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-oxobutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 539030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).