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

C10H16O2 — CID 11126671

IUPAC2-ethyl-4,4-dimethylcyclohexane-1,3-dione
SMILESCCC1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-7-8(11)5-6-10(2,3)9(7)12/h7H,4-6H2,1-3H3
InChIKeyUPYMCUHGZQZAIS-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.97
Rot. Bonds1

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

2-ethyl-4,4-dimethylcyclohexane-1,3-dione (PubChem CID 11126671) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-ethyl-4,4-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4,4-dimethylcyclohexane-1,3-dione
PubChem CID11126671
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-ethyl-4,4-dimethylcyclohexane-1,3-dione
SMILESCCC1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-4-7-8(11)5-6-10(2,3)9(7)12/h7H,4-6H2,1-3H3
InChIKeyUPYMCUHGZQZAIS-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 2-ethyl-4,4-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-ethyl-4,4-dimethylcyclohexane-1,3-dione (CID 11126671) is 2-ethyl-4,4-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-ethyl-4,4-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-ethyl-4,4-dimethylcyclohexane-1,3-dione is CCC1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 2-ethyl-4,4-dimethylcyclohexane-1,3-dione?
The InChIKey is UPYMCUHGZQZAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-8(11)5-6-10(2,3)9(7)12/h7H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-4,4-dimethylcyclohexane-1,3-dione?
2-ethyl-4,4-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 2-ethyl-4,4-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 11126671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).