ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C15H20O3 — CID 600265

IUPACethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)CCC21C1=CCCCC1
InChIInChI=1S/C15H20O3/c1-2-18-14(17)13-12-11(16)8-9-15(12,13)10-6-4-3-5-7-10/h6,12-13H,2-5,7-9H2,1H3
InChIKeyNKQHBKGFKLCKHF-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.65
Rot. Bonds3

About ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 600265) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID600265
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)CCC21C1=CCCCC1
InChIInChI=1S/C15H20O3/c1-2-18-14(17)13-12-11(16)8-9-15(12,13)10-6-4-3-5-7-10/h6,12-13H,2-5,7-9H2,1H3
InChIKeyNKQHBKGFKLCKHF-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 600265) is ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2C(=O)CCC21C1=CCCCC1.
What is the InChIKey of ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is NKQHBKGFKLCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-18-14(17)13-12-11(16)8-9-15(12,13)10-6-4-3-5-7-10/h6,12-13H,2-5,7-9H2,1H3.
What are the key properties of ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexen-1-yl)-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 600265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).