methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C17H18O5 — CID 2834789

IUPACmethyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)c2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C17H18O5/c1-17(2)9-11(18)12(15(20)13(17)16(21)22-3)14(19)10-7-5-4-6-8-10/h4-8,12-13H,9H2,1-3H3
InChIKeyQYKJAPAZNLLACJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.84
Rot. Bonds3

About methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 2834789) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID2834789
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)c2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C17H18O5/c1-17(2)9-11(18)12(15(20)13(17)16(21)22-3)14(19)10-7-5-4-6-8-10/h4-8,12-13H,9H2,1-3H3
InChIKeyQYKJAPAZNLLACJ-UHFFFAOYSA-N
XLogP1.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 2834789) is methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)C(C(=O)c2ccccc2)C(=O)CC1(C)C.
What is the InChIKey of methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is QYKJAPAZNLLACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-17(2)9-11(18)12(15(20)13(17)16(21)22-3)14(19)10-7-5-4-6-8-10/h4-8,12-13H,9H2,1-3H3.
What are the key properties of methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 2834789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).