4-ethyl-2,2-dimethylcyclohexane-1,3-dione

C10H16O2 — CID 67984878

IUPAC4-ethyl-2,2-dimethylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-7-5-6-8(11)10(2,3)9(7)12/h7H,4-6H2,1-3H3
InChIKeyRNWSAXSGIDRXEY-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds1

About 4-ethyl-2,2-dimethylcyclohexane-1,3-dione

4-ethyl-2,2-dimethylcyclohexane-1,3-dione (PubChem CID 67984878) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2,2-dimethylcyclohexane-1,3-dione
PubChem CID67984878
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-ethyl-2,2-dimethylcyclohexane-1,3-dione
SMILESCCC1CCC(=O)C(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-7-5-6-8(11)10(2,3)9(7)12/h7H,4-6H2,1-3H3
InChIKeyRNWSAXSGIDRXEY-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethyl-2,2-dimethylcyclohexane-1,3-dione?
The IUPAC name of 4-ethyl-2,2-dimethylcyclohexane-1,3-dione (CID 67984878) is 4-ethyl-2,2-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 4-ethyl-2,2-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 4-ethyl-2,2-dimethylcyclohexane-1,3-dione is CCC1CCC(=O)C(C)(C)C1=O.
What is the InChIKey of 4-ethyl-2,2-dimethylcyclohexane-1,3-dione?
The InChIKey is RNWSAXSGIDRXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-5-6-8(11)10(2,3)9(7)12/h7H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethylcyclohexane-1,3-dione?
4-ethyl-2,2-dimethylcyclohexane-1,3-dione has a molecular weight of 168.24 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 67984878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).