ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate

C13H20O3 — CID 14611061

IUPACethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
SMILESC=CCCC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H20O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyNBWDGGPAJJEMLO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds5

About ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate

ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate (PubChem CID 14611061) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
PubChem CID14611061
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
SMILESC=CCCC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H20O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyNBWDGGPAJJEMLO-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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 ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate (CID 14611061) is ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate is C=CCCC1CCCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is NBWDGGPAJJEMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-7-10-8-6-9-11(12(10)14)13(15)16-4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate?
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 14611061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).