3-ethyl-3,5,5-trimethylhexane-2,4-dione

C11H20O2 — CID 19371313

IUPAC3-ethyl-3,5,5-trimethylhexane-2,4-dione
SMILESCCC(C)(C(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-7-11(6,8(2)12)9(13)10(3,4)5/h7H2,1-6H3
InChIKeyCKPUCXYDZLMHDJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.61
Rot. Bonds3

About 3-ethyl-3,5,5-trimethylhexane-2,4-dione

3-ethyl-3,5,5-trimethylhexane-2,4-dione (PubChem CID 19371313) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-ethyl-3,5,5-trimethylhexane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-3,5,5-trimethylhexane-2,4-dione
PubChem CID19371313
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-ethyl-3,5,5-trimethylhexane-2,4-dione
SMILESCCC(C)(C(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-7-11(6,8(2)12)9(13)10(3,4)5/h7H2,1-6H3
InChIKeyCKPUCXYDZLMHDJ-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.61
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 3-ethyl-3,5,5-trimethylhexane-2,4-dione?
The IUPAC name of 3-ethyl-3,5,5-trimethylhexane-2,4-dione (CID 19371313) is 3-ethyl-3,5,5-trimethylhexane-2,4-dione.
What is the SMILES notation for 3-ethyl-3,5,5-trimethylhexane-2,4-dione?
The canonical SMILES for 3-ethyl-3,5,5-trimethylhexane-2,4-dione is CCC(C)(C(C)=O)C(=O)C(C)(C)C.
What is the InChIKey of 3-ethyl-3,5,5-trimethylhexane-2,4-dione?
The InChIKey is CKPUCXYDZLMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-7-11(6,8(2)12)9(13)10(3,4)5/h7H2,1-6H3.
What are the key properties of 3-ethyl-3,5,5-trimethylhexane-2,4-dione?
3-ethyl-3,5,5-trimethylhexane-2,4-dione has a molecular weight of 184.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,5,5-trimethylhexane-2,4-dione is sourced from PubChem (CID 19371313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).