5-tert-butyl-3-ethylcyclohexane-1,2-dione

C12H20O2 — CID 146741917

IUPAC5-tert-butyl-3-ethylcyclohexane-1,2-dione
SMILESCCC1CC(C(C)(C)C)CC(=O)C1=O
InChIInChI=1S/C12H20O2/c1-5-8-6-9(12(2,3)4)7-10(13)11(8)14/h8-9H,5-7H2,1-4H3
InChIKeyHKMOHLITRNGCNV-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.61
Rot. Bonds1

About 5-tert-butyl-3-ethylcyclohexane-1,2-dione

5-tert-butyl-3-ethylcyclohexane-1,2-dione (PubChem CID 146741917) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-tert-butyl-3-ethylcyclohexane-1,2-dione.

Molecular Properties

Compound Name5-tert-butyl-3-ethylcyclohexane-1,2-dione
PubChem CID146741917
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-tert-butyl-3-ethylcyclohexane-1,2-dione
SMILESCCC1CC(C(C)(C)C)CC(=O)C1=O
InChIInChI=1S/C12H20O2/c1-5-8-6-9(12(2,3)4)7-10(13)11(8)14/h8-9H,5-7H2,1-4H3
InChIKeyHKMOHLITRNGCNV-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-ditert-butyl-5-ethylcyclohexane
CID 123167626
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
4-tert-butyl-6-methyloxan-2-one
CID 23598675
2-ethyl-4-methylcyclopentan-1-one
CID 12501280
5-ethyl-2,3-dimethylcyclopent-2-en-1-one
CID 45140128
4-tert-butyl-2-[[ethyl(methyl)amino]methyl]cyclohexan-1-one
CID 62612694
1-tert-butyl-3-methylcyclobutane;ethane;propane
CID 143337581
5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
CID 170948504
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
CID 1249355
4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
CID 66047404
trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
CID 99647050
2,4,6-tritert-butylcyclohexan-1-one
CID 12772252

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethylcyclohexane-1,2-dione?
The IUPAC name of 5-tert-butyl-3-ethylcyclohexane-1,2-dione (CID 146741917) is 5-tert-butyl-3-ethylcyclohexane-1,2-dione.
What is the SMILES notation for 5-tert-butyl-3-ethylcyclohexane-1,2-dione?
The canonical SMILES for 5-tert-butyl-3-ethylcyclohexane-1,2-dione is CCC1CC(C(C)(C)C)CC(=O)C1=O.
What is the InChIKey of 5-tert-butyl-3-ethylcyclohexane-1,2-dione?
The InChIKey is HKMOHLITRNGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-8-6-9(12(2,3)4)7-10(13)11(8)14/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-3-ethylcyclohexane-1,2-dione?
5-tert-butyl-3-ethylcyclohexane-1,2-dione has a molecular weight of 196.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethylcyclohexane-1,2-dione is sourced from PubChem (CID 146741917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).