diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate

C15H24O5 — CID 13149432

IUPACdiethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1(C)CCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-5-19-12(17)15(4,13(18)20-6-2)14(3)9-7-8-11(16)10-14/h5-10H2,1-4H3
InChIKeyRNMIMAQCWIFZQV-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.27
Rot. Bonds5

About diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate

diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate (PubChem CID 13149432) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate
PubChem CID13149432
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1(C)CCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-5-19-12(17)15(4,13(18)20-6-2)14(3)9-7-8-11(16)10-14/h5-10H2,1-4H3
InChIKeyRNMIMAQCWIFZQV-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.27
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 diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate (CID 13149432) is diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1(C)CCCC(=O)C1.
What is the InChIKey of diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate?
The InChIKey is RNMIMAQCWIFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-19-12(17)15(4,13(18)20-6-2)14(3)9-7-8-11(16)10-14/h5-10H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate?
diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(1-methyl-3-oxocyclohexyl)propanedioate is sourced from PubChem (CID 13149432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).