methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate

C17H24O6 — CID 551182

IUPACmethyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)CCC2CCCO2)C(=O)CC1(C)C
InChIInChI=1S/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,13-14H,4-9H2,1-3H3
InChIKeyXGEULGNSRGWTSS-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.49
Rot. Bonds5

About methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate

methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate (PubChem CID 551182) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate
PubChem CID551182
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namemethyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)CCC2CCCO2)C(=O)CC1(C)C
InChIInChI=1S/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,13-14H,4-9H2,1-3H3
InChIKeyXGEULGNSRGWTSS-UHFFFAOYSA-N
XLogP1.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate (CID 551182) is methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate is COC(=O)C1C(=O)C(C(=O)CCC2CCCO2)C(=O)CC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate?
The InChIKey is XGEULGNSRGWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,13-14H,4-9H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate?
methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4,6-dioxo-5-[3-(oxolan-2-yl)propanoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 551182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).