methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate

C14H20O3 — CID 24972285

IUPACmethyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CCC1C1=CCCCC1
InChIInChI=1S/C14H20O3/c1-14(13(16)17-2)11(8-9-12(14)15)10-6-4-3-5-7-10/h6,11H,3-5,7-9H2,1-2H3
InChIKeyIEVCKSMRYOMSTH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate

methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate (PubChem CID 24972285) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
PubChem CID24972285
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CCC1C1=CCCCC1
InChIInChI=1S/C14H20O3/c1-14(13(16)17-2)11(8-9-12(14)15)10-6-4-3-5-7-10/h6,11H,3-5,7-9H2,1-2H3
InChIKeyIEVCKSMRYOMSTH-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate (CID 24972285) is methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate is COC(=O)C1(C)C(=O)CCC1C1=CCCCC1.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is IEVCKSMRYOMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(13(16)17-2)11(8-9-12(14)15)10-6-4-3-5-7-10/h6,11H,3-5,7-9H2,1-2H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate?
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 24972285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).