(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid

C12H14O5 — CID 67133424

IUPAC(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
SMILESCCOC(=O)/C(=C\c1ccc(C)o1)CC(=O)O
InChIInChI=1S/C12H14O5/c1-3-16-12(15)9(7-11(13)14)6-10-5-4-8(2)17-10/h4-6H,3,7H2,1-2H3,(H,13,14)/b9-6-
InChIKeyYYAJURKOLXBSFJ-TWGQIWQCSA-N
MW238.24 g/mol
LogP2.01
Rot. Bonds5

About (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid

(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid (PubChem CID 67133424) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
PubChem CID67133424
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
SMILESCCOC(=O)/C(=C\c1ccc(C)o1)CC(=O)O
InChIInChI=1S/C12H14O5/c1-3-16-12(15)9(7-11(13)14)6-10-5-4-8(2)17-10/h4-6H,3,7H2,1-2H3,(H,13,14)/b9-6-
InChIKeyYYAJURKOLXBSFJ-TWGQIWQCSA-N
XLogP2.01
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid (CID 67133424) is (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid is CCOC(=O)/C(=C\c1ccc(C)o1)CC(=O)O.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid?
The InChIKey is YYAJURKOLXBSFJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-16-12(15)9(7-11(13)14)6-10-5-4-8(2)17-10/h4-6H,3,7H2,1-2H3,(H,13,14)/b9-6-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid?
(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid is sourced from PubChem (CID 67133424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).