2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione

C18H26O4 — CID 13180969

IUPAC2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(C)(C)CC1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C18H26O4/c1-10(19)15-11(6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h11,15-16H,6-9H2,1-5H3
InChIKeyFAUUNYKVVJHVOB-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.77
Rot. Bonds2

About 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione

2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 13180969) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID13180969
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(C)(C)CC1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C18H26O4/c1-10(19)15-11(6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h11,15-16H,6-9H2,1-5H3
InChIKeyFAUUNYKVVJHVOB-UHFFFAOYSA-N
XLogP2.77
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione (CID 13180969) is 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione is CC(=O)C1C(=O)CC(C)(C)CC1C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is FAUUNYKVVJHVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(19)15-11(6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h11,15-16H,6-9H2,1-5H3.
What are the key properties of 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 306.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-5,5-dimethyl-3-oxocyclohexyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 13180969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).