cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate

C17H24O5 — CID 159024647

IUPACcyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)CCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C11H16O3.C6H8O2/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9;7-5-2-1-3-6(8)4-5/h7H,4-6H2,1-3H3;1-4H2
InChIKeyJUDBQVJDQOLEGN-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.91
Rot. Bonds1

About cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate

cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate (PubChem CID 159024647) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Namecyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
PubChem CID159024647
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namecyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC(=O)CCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C11H16O3.C6H8O2/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9;7-5-2-1-3-6(8)4-5/h7H,4-6H2,1-3H3;1-4H2
InChIKeyJUDBQVJDQOLEGN-UHFFFAOYSA-N
XLogP2.91
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3-oxocyclohexen-1-yl) acetate
CID 2755443
3-methoxy(213C)cyclohex-2-en-1-one
CID 11789224
(3-oxocyclohexen-1-yl) nonanoate
CID 91181212
3,4-dihydronaphthalen-2-yl 2,2-dimethylpropanoate
CID 102590647
cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
CID 159378750
(3-oxocyclohexen-1-yl) methanesulfonate
CID 12641942
diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
CID 131861199
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 175305783
2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
CID 158212915
(3-oxocyclohexen-1-yl) 6-sulfonylcyclohexa-2,4-diene-1-carboxylate
CID 141020964
cycloheptane-1,3-dione
CID 4072367
6-acetylcyclohept-5-ene-1,4-dione
CID 11052011

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate (CID 159024647) is cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=CC(=O)CCC1.O=C1CCCC(=O)C1.
What is the InChIKey of cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is JUDBQVJDQOLEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C6H8O2/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9;7-5-2-1-3-6(8)4-5/h7H,4-6H2,1-3H3;1-4H2.
What are the key properties of cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate?
cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 308.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 159024647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).