ethyl 1-methyl-2-oxocycloheptane-1-carboxylate

C11H18O3 — CID 14667932

IUPACethyl 1-methyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCCC1=O
InChIInChI=1S/C11H18O3/c1-3-14-10(13)11(2)8-6-4-5-7-9(11)12/h3-8H2,1-2H3
InChIKeySPYLXSYZCGJUIQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds2

About ethyl 1-methyl-2-oxocycloheptane-1-carboxylate

ethyl 1-methyl-2-oxocycloheptane-1-carboxylate (PubChem CID 14667932) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxocycloheptane-1-carboxylate
PubChem CID14667932
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 1-methyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1(C)CCCCCC1=O
InChIInChI=1S/C11H18O3/c1-3-14-10(13)11(2)8-6-4-5-7-9(11)12/h3-8H2,1-2H3
InChIKeySPYLXSYZCGJUIQ-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 163451315
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
ethyl (1S,2Z)-2-methoxyimino-1-methylcyclohexane-1-carboxylate
CID 125476524
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-2-oxocycloheptane-1-carboxylate (CID 14667932) is ethyl 1-methyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1(C)CCCCCC1=O.
What is the InChIKey of ethyl 1-methyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is SPYLXSYZCGJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-10(13)11(2)8-6-4-5-7-9(11)12/h3-8H2,1-2H3.
What are the key properties of ethyl 1-methyl-2-oxocycloheptane-1-carboxylate?
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 14667932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).