methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate

C14H18O4 — CID 175973730

IUPACmethyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)C12C=CC(C1=O)C(OC1CCCC1)C2
InChIInChI=1S/C14H18O4/c1-17-13(16)14-7-6-10(12(14)15)11(8-14)18-9-4-2-3-5-9/h6-7,9-11H,2-5,8H2,1H3
InChIKeyLGEYRDQTVXMLHS-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.63
Rot. Bonds3

About methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate

methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 175973730) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID175973730
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)C12C=CC(C1=O)C(OC1CCCC1)C2
InChIInChI=1S/C14H18O4/c1-17-13(16)14-7-6-10(12(14)15)11(8-14)18-9-4-2-3-5-9/h6-7,9-11H,2-5,8H2,1H3
InChIKeyLGEYRDQTVXMLHS-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 175973730) is methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate is COC(=O)C12C=CC(C1=O)C(OC1CCCC1)C2.
What is the InChIKey of methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is LGEYRDQTVXMLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(16)14-7-6-10(12(14)15)11(8-14)18-9-4-2-3-5-9/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate?
methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyloxy-7-oxobicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 175973730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).