ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate

C12H18O4 — CID 134969229

IUPACethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
SMILESC/C=C/C[C@@]1(C(=O)OCC)CCCOC1=O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(10(13)15-4-2)8-6-9-16-11(12)14/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1
InChIKeyLXTLMDQRNWIJSS-PYEVWLCESA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate

ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate (PubChem CID 134969229) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
PubChem CID134969229
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
SMILESC/C=C/C[C@@]1(C(=O)OCC)CCCOC1=O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(10(13)15-4-2)8-6-9-16-11(12)14/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1
InChIKeyLXTLMDQRNWIJSS-PYEVWLCESA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate (CID 134969229) is ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate is C/C=C/C[C@@]1(C(=O)OCC)CCCOC1=O.
What is the InChIKey of ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate?
The InChIKey is LXTLMDQRNWIJSS-PYEVWLCESA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-7-12(10(13)15-4-2)8-6-9-16-11(12)14/h3,5H,4,6-9H2,1-2H3/b5-3+/t12-/m0/s1.
What are the key properties of ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate?
ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate is sourced from PubChem (CID 134969229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).