methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate

C10H14O3 — CID 118992812

IUPACmethyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OC)C(=O)C1
InChIInChI=1S/C10H14O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h3,7-8H,1,4-6H2,2H3
InChIKeyCUDLXERIABPMTD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate

methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate (PubChem CID 118992812) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
PubChem CID118992812
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
SMILESC=CC1CCC(C(=O)OC)C(=O)C1
InChIInChI=1S/C10H14O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h3,7-8H,1,4-6H2,2H3
InChIKeyCUDLXERIABPMTD-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
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 4-ethenyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate (CID 118992812) is methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate is C=CC1CCC(C(=O)OC)C(=O)C1.
What is the InChIKey of methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is CUDLXERIABPMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h3,7-8H,1,4-6H2,2H3.
What are the key properties of methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate?
methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 118992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).