ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate

C13H20O4 — CID 101417381

IUPACethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(C)(C(C)=O)C1CCCC(=O)C1
InChIInChI=1S/C13H20O4/c1-4-17-12(16)13(3,9(2)14)10-6-5-7-11(15)8-10/h10H,4-8H2,1-3H3
InChIKeyGNSOCRCEFVBRAE-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate

ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate (PubChem CID 101417381) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
PubChem CID101417381
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
SMILESCCOC(=O)C(C)(C(C)=O)C1CCCC(=O)C1
InChIInChI=1S/C13H20O4/c1-4-17-12(16)13(3,9(2)14)10-6-5-7-11(15)8-10/h10H,4-8H2,1-3H3
InChIKeyGNSOCRCEFVBRAE-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
methyl 2-methyl-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11492116
3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
CID 135068101
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
CID 125180975
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
diethyl 2-[(4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-methylpropanedioate
CID 102575600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate (CID 101417381) is ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate is CCOC(=O)C(C)(C(C)=O)C1CCCC(=O)C1.
What is the InChIKey of ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate?
The InChIKey is GNSOCRCEFVBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-17-12(16)13(3,9(2)14)10-6-5-7-11(15)8-10/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate?
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate has a molecular weight of 240.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate is sourced from PubChem (CID 101417381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).