but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate

C12H18O3 — CID 139728702

IUPACbut-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCOC(=O)C1(CC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-5-9-15-11(14)12(4-2)8-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3
InChIKeyFIKAGUNQKZUBCH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate

but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate (PubChem CID 139728702) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namebut-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate
PubChem CID139728702
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namebut-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate
SMILESCC=CCOC(=O)C1(CC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-5-9-15-11(14)12(4-2)8-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3
InChIKeyFIKAGUNQKZUBCH-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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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Related Compounds

but-2-enyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 139728721
pent-2-enyl 1-but-2-enyl-2-oxocyclopentane-1-carboxylate
CID 139728706
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
prop-2-enyl 2-oxo-1-pent-2-enylcyclopentane-1-carboxylate
CID 54103768
1-ethyl-2-oxocyclopentane-1-carboxylate
CID 23218203
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 12619400
2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 139728726
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate (CID 139728702) is but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate is CC=CCOC(=O)C1(CC)CCCC1=O.
What is the InChIKey of but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is FIKAGUNQKZUBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-9-15-11(14)12(4-2)8-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3.
What are the key properties of but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate?
but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 1-ethyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 139728702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).