2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione

C14H22O3 — CID 20686651

IUPAC2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O
InChIInChI=1S/C14H22O3/c1-8(15)9-10(16)12(2,3)14(6,7)13(4,5)11(9)17/h9H,1-7H3
InChIKeyVSOYOSVDQJUCKJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.42
Rot. Bonds1

About 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione

2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione (PubChem CID 20686651) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
PubChem CID20686651
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O
InChIInChI=1S/C14H22O3/c1-8(15)9-10(16)12(2,3)14(6,7)13(4,5)11(9)17/h9H,1-7H3
InChIKeyVSOYOSVDQJUCKJ-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.42
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-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione (CID 20686651) is 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione is CC(=O)C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O.
What is the InChIKey of 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione?
The InChIKey is VSOYOSVDQJUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-8(15)9-10(16)12(2,3)14(6,7)13(4,5)11(9)17/h9H,1-7H3.
What are the key properties of 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione?
2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione has a molecular weight of 238.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione is sourced from PubChem (CID 20686651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).