ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane

C10H17IO3 — CID 91535747

IUPACethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
SMILESCCOC(=O)C1(C)CCCC1=O.CI
InChIInChI=1S/C9H14O3.CH3I/c1-3-12-8(11)9(2)6-4-5-7(9)10;1-2/h3-6H2,1-2H3;1H3
InChIKeyMQZUFLRFPYAGHH-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.36
Rot. Bonds2

About ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane

ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane (PubChem CID 91535747) has the molecular formula C10H17IO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
PubChem CID91535747
Molecular FormulaC10H17IO3
Molecular Weight312.15 g/mol
Exact Mass312.02
IUPAC Nameethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
SMILESCCOC(=O)C1(C)CCCC1=O.CI
InChIInChI=1S/C9H14O3.CH3I/c1-3-12-8(11)9(2)6-4-5-7(9)10;1-2/h3-6H2,1-2H3;1H3
InChIKeyMQZUFLRFPYAGHH-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (2E)-2-[cyano(isocyano)methylidene]-1-methylcyclohexane-1-carboxylate;ethyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 163451315
2-(2-hydroxyacetyl)-2-methylcyclopentan-1-one
CID 12034555
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane?
The IUPAC name of ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane (CID 91535747) is ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane.
What is the SMILES notation for ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane?
The canonical SMILES for ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane is CCOC(=O)C1(C)CCCC1=O.CI.
What is the InChIKey of ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane?
The InChIKey is MQZUFLRFPYAGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.CH3I/c1-3-12-8(11)9(2)6-4-5-7(9)10;1-2/h3-6H2,1-2H3;1H3.
What are the key properties of ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane?
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane has a molecular weight of 312.15 g/mol, XLogP of 2.36, 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-oxocyclopentane-1-carboxylate;iodomethane is sourced from PubChem (CID 91535747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).