ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate

C12H16O4 — CID 146018833

IUPACethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)C1(C)OC(C)=CC1=O
InChIInChI=1S/C12H16O4/c1-5-15-11(14)6-8(2)12(4)10(13)7-9(3)16-12/h6-7H,5H2,1-4H3/b8-6+
InChIKeyWPGHPAFBBZJOSB-SOFGYWHQSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds3

About ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate

ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate (PubChem CID 146018833) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
PubChem CID146018833
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)C1(C)OC(C)=CC1=O
InChIInChI=1S/C12H16O4/c1-5-15-11(14)6-8(2)12(4)10(13)7-9(3)16-12/h6-7H,5H2,1-4H3/b8-6+
InChIKeyWPGHPAFBBZJOSB-SOFGYWHQSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
Mahhmjsxumstse-uhfffaoysa-
CID 10655553
[(E)-2-acetyl-4-ethyl-4-methoxy-5-oxohex-2-enyl] acetate
CID 59888114
2-ethyl-2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
CID 142270232
[(E)-4-(2-methyl-3-oxopent-4-en-2-yl)oxypent-2-en-2-yl] prop-2-enoate
CID 173501903
methyl 2-ethyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-3-methyl-5-oxofuran-2-carboxylate
CID 11580061
Methyl 5-ethyl-5-methyl-4-oxofuran-2-carboxylate
CID 16125205
Methyl 5-(cyclohexa-1,5-dien-1-yl)-5-methyl-4-oxo-4,5-dihydrofuran-2-carboxylate
CID 53415150
ethyl (E)-3-(5,5-dimethyl-4-oxo-2-propylfuran-3-yl)prop-2-enoate
CID 101429116
[4-Methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 101455814
Ethyl 2-methyl-4-(2-methylprop-2-enoxy)-5-oxofuran-2-carboxylate
CID 101507435

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate (CID 146018833) is ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate is CCOC(=O)/C=C(\C)C1(C)OC(C)=CC1=O.
What is the InChIKey of ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
The InChIKey is WPGHPAFBBZJOSB-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-15-11(14)6-8(2)12(4)10(13)7-9(3)16-12/h6-7H,5H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate?
ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate is sourced from PubChem (CID 146018833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).