ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate

C12H18O4 — CID 106469810

IUPACethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate
SMILESC/C=C/CC1(C(=O)OCC)COCCC1=O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(11(14)16-4-2)9-15-8-6-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyNDOQPLNDAFHJQD-HWKANZROSA-N
MW226.27 g/mol
LogP1.49
Rot. Bonds4

About ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate

ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate (PubChem CID 106469810) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate
PubChem CID106469810
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate
SMILESC/C=C/CC1(C(=O)OCC)COCCC1=O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(11(14)16-4-2)9-15-8-6-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyNDOQPLNDAFHJQD-HWKANZROSA-N
XLogP1.49
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 ≤ 51.49
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 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate (CID 106469810) is ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate is C/C=C/CC1(C(=O)OCC)COCCC1=O.
What is the InChIKey of ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate?
The InChIKey is NDOQPLNDAFHJQD-HWKANZROSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-7-12(11(14)16-4-2)9-15-8-6-10(12)13/h3,5H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate?
ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-but-2-enyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).