diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate

C15H24O5 — CID 101236747

IUPACdiethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-4-19-13(17)15(3,14(18)20-5-2)11-8-6-7-9-12(16)10-11/h11H,4-10H2,1-3H3
InChIKeyYBAKGPZLUJDXKV-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.27
Rot. Bonds5

About diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate

diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate (PubChem CID 101236747) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
PubChem CID101236747
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCCCC(=O)C1
InChIInChI=1S/C15H24O5/c1-4-19-13(17)15(3,14(18)20-5-2)11-8-6-7-9-12(16)10-11/h11H,4-10H2,1-3H3
InChIKeyYBAKGPZLUJDXKV-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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Related Compounds

ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
CID 125180975
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
methyl 2-methyl-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11492116
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 2-cyclohexyl-2-ethoxypropanoate
CID 141274224
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate (CID 101236747) is diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CCCCC(=O)C1.
What is the InChIKey of diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate?
The InChIKey is YBAKGPZLUJDXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-19-13(17)15(3,14(18)20-5-2)11-8-6-7-9-12(16)10-11/h11H,4-10H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate?
diethyl 2-methyl-2-(3-oxocycloheptyl)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-(3-oxocycloheptyl)propanedioate is sourced from PubChem (CID 101236747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).