2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione

C14H22O3 — CID 175226922

IUPAC2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione
SMILESCCC(=O)CC1(C(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C14H22O3/c1-5-10(15)9-14(13(2,3)4)11(16)7-6-8-12(14)17/h5-9H2,1-4H3
InChIKeyODJLIBAMZRMXSL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds3

About 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione

2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione (PubChem CID 175226922) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione
PubChem CID175226922
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione
SMILESCCC(=O)CC1(C(C)(C)C)C(=O)CCCC1=O
InChIInChI=1S/C14H22O3/c1-5-10(15)9-14(13(2,3)4)11(16)7-6-8-12(14)17/h5-9H2,1-4H3
InChIKeyODJLIBAMZRMXSL-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
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-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione?
The IUPAC name of 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione (CID 175226922) is 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione is CCC(=O)CC1(C(C)(C)C)C(=O)CCCC1=O.
What is the InChIKey of 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione?
The InChIKey is ODJLIBAMZRMXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-10(15)9-14(13(2,3)4)11(16)7-6-8-12(14)17/h5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione?
2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione has a molecular weight of 238.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione is sourced from PubChem (CID 175226922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).