tert-butyl 3-cyclopentyl-2-oxobut-3-enoate

C13H20O3 — CID 21443882

IUPACtert-butyl 3-cyclopentyl-2-oxobut-3-enoate
SMILESC=C(C(=O)C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C13H20O3/c1-9(10-7-5-6-8-10)11(14)12(15)16-13(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyNSYYVLOZLKMIFG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 3-cyclopentyl-2-oxobut-3-enoate

tert-butyl 3-cyclopentyl-2-oxobut-3-enoate (PubChem CID 21443882) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 3-cyclopentyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nametert-butyl 3-cyclopentyl-2-oxobut-3-enoate
PubChem CID21443882
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 3-cyclopentyl-2-oxobut-3-enoate
SMILESC=C(C(=O)C(=O)OC(C)(C)C)C1CCCC1
InChIInChI=1S/C13H20O3/c1-9(10-7-5-6-8-10)11(14)12(15)16-13(2,3)4/h10H,1,5-8H2,2-4H3
InChIKeyNSYYVLOZLKMIFG-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopentyl-2-oxobut-3-enoate?
The IUPAC name of tert-butyl 3-cyclopentyl-2-oxobut-3-enoate (CID 21443882) is tert-butyl 3-cyclopentyl-2-oxobut-3-enoate.
What is the SMILES notation for tert-butyl 3-cyclopentyl-2-oxobut-3-enoate?
The canonical SMILES for tert-butyl 3-cyclopentyl-2-oxobut-3-enoate is C=C(C(=O)C(=O)OC(C)(C)C)C1CCCC1.
What is the InChIKey of tert-butyl 3-cyclopentyl-2-oxobut-3-enoate?
The InChIKey is NSYYVLOZLKMIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(10-7-5-6-8-10)11(14)12(15)16-13(2,3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 3-cyclopentyl-2-oxobut-3-enoate?
tert-butyl 3-cyclopentyl-2-oxobut-3-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopentyl-2-oxobut-3-enoate is sourced from PubChem (CID 21443882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).