ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate

C12H18O3 — CID 134969448

IUPACethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESC/C=C/C[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1
InChIKeyMUPFBGVUYDDKGG-PYEVWLCESA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate

ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 134969448) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate
PubChem CID134969448
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate
SMILESC/C=C/C[C@]1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C12H18O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1
InChIKeyMUPFBGVUYDDKGG-PYEVWLCESA-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

Ethylhexyl linoleoyl stearate
CID 129628078
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 5470122
(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
CID 11321772
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
ethyl 1-[(E)-hept-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 14168350
2-(2-Oxo-1-prop-2-enylcyclopentyl)ethyl acetate
CID 10013344
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Ethyl 1-hex-2-enyl-2-oxocyclopentane-1-carboxylate
CID 134855551

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate (CID 134969448) is ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate is C/C=C/C[C@]1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is MUPFBGVUYDDKGG-PYEVWLCESA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-8-12(11(14)15-4-2)9-6-7-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1.
What are the key properties of ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate?
ethyl (1R)-1-[(E)-but-2-enyl]-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 ethyl (1R)-1-[(E)-but-2-enyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134969448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).