ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate

C13H18O4 — CID 167203783

IUPACethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\C1=CCCO1)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-6-12(14)11(13(15)16-4-2)9-10-7-5-8-17-10/h7,9H,3-6,8H2,1-2H3/b11-9+
InChIKeyCPDHFNOSHNBHSE-PKNBQFBNSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds6

About ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate

ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate (PubChem CID 167203783) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate
PubChem CID167203783
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\C1=CCCO1)C(=O)OCC
InChIInChI=1S/C13H18O4/c1-3-6-12(14)11(13(15)16-4-2)9-10-7-5-8-17-10/h7,9H,3-6,8H2,1-2H3/b11-9+
InChIKeyCPDHFNOSHNBHSE-PKNBQFBNSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate?
The IUPAC name of ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate (CID 167203783) is ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate.
What is the SMILES notation for ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate?
The canonical SMILES for ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate is CCCC(=O)/C(=C\C1=CCCO1)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate?
The InChIKey is CPDHFNOSHNBHSE-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-6-12(14)11(13(15)16-4-2)9-10-7-5-8-17-10/h7,9H,3-6,8H2,1-2H3/b11-9+.
What are the key properties of ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate?
ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,3-dihydrofuran-5-ylmethylidene)-3-oxohexanoate is sourced from PubChem (CID 167203783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).