ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate

C15H20O6 — CID 70073300

IUPACethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccco1)C(=O)C(OCC)OCC
InChIInChI=1S/C15H20O6/c1-4-18-14(17)12(10-11-8-7-9-21-11)13(16)15(19-5-2)20-6-3/h7-10,15H,4-6H2,1-3H3
InChIKeyHTARKEMYGWZBMN-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.19
Rot. Bonds9

About ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate

ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate (PubChem CID 70073300) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
PubChem CID70073300
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccco1)C(=O)C(OCC)OCC
InChIInChI=1S/C15H20O6/c1-4-18-14(17)12(10-11-8-7-9-21-11)13(16)15(19-5-2)20-6-3/h7-10,15H,4-6H2,1-3H3
InChIKeyHTARKEMYGWZBMN-UHFFFAOYSA-N
XLogP2.19
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169
ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
CID 87438897
ethyl (E)-2-(1,3-dioxolan-2-ylmethyl)-3-(furan-2-yl)prop-2-enoate
CID 58232580
ethyl (2E)-2-(furan-2-ylmethylidene)-4-tri(propan-2-yl)silylbut-3-ynoate
CID 132525007
ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
CID 53486478
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
CID 101496256
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
CID 139074499
ethyl (E)-2-amino-5-(furan-2-yl)pent-4-enoate
CID 10976711

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate (CID 70073300) is ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate is CCOC(=O)C(=Cc1ccco1)C(=O)C(OCC)OCC.
What is the InChIKey of ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate?
The InChIKey is HTARKEMYGWZBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-18-14(17)12(10-11-8-7-9-21-11)13(16)15(19-5-2)20-6-3/h7-10,15H,4-6H2,1-3H3.
What are the key properties of ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate?
ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate has a molecular weight of 296.32 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 70073300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).