(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione

C14H14O4 — CID 87752266

IUPAC(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione
SMILESC/C=C1/C(=O)OC(=O)C1=CCc1cc(C)oc1C
InChIInChI=1S/C14H14O4/c1-4-11-12(14(16)18-13(11)15)6-5-10-7-8(2)17-9(10)3/h4,6-7H,5H2,1-3H3/b11-4+,12-6?
InChIKeyJLHVYMDNXASCHQ-IPWKSAMYSA-N
MW246.26 g/mol
LogP2.40
Rot. Bonds2

About (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione

(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione (PubChem CID 87752266) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione
PubChem CID87752266
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione
SMILESC/C=C1/C(=O)OC(=O)C1=CCc1cc(C)oc1C
InChIInChI=1S/C14H14O4/c1-4-11-12(14(16)18-13(11)15)6-5-10-7-8(2)17-9(10)3/h4,6-7H,5H2,1-3H3/b11-4+,12-6?
InChIKeyJLHVYMDNXASCHQ-IPWKSAMYSA-N
XLogP2.40
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione?
The IUPAC name of (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione (CID 87752266) is (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione.
What is the SMILES notation for (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione?
The canonical SMILES for (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione is C/C=C1/C(=O)OC(=O)C1=CCc1cc(C)oc1C.
What is the InChIKey of (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione?
The InChIKey is JLHVYMDNXASCHQ-IPWKSAMYSA-N. The full InChI is InChI=1S/C14H14O4/c1-4-11-12(14(16)18-13(11)15)6-5-10-7-8(2)17-9(10)3/h4,6-7H,5H2,1-3H3/b11-4+,12-6?.
What are the key properties of (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione?
(4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione has a molecular weight of 246.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[2-(2,5-dimethylfuran-3-yl)ethylidene]-4-ethylideneoxolane-2,5-dione is sourced from PubChem (CID 87752266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).