3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid

C11H12O5 — CID 71362609

IUPAC3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
SMILESCCOC(=O)C(=Cc1ccco1)CC(=O)O
InChIInChI=1S/C11H12O5/c1-2-15-11(14)8(7-10(12)13)6-9-4-3-5-16-9/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyXFUOBTVLEPNFKR-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.70
Rot. Bonds5

About 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid

3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid (PubChem CID 71362609) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
PubChem CID71362609
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
SMILESCCOC(=O)C(=Cc1ccco1)CC(=O)O
InChIInChI=1S/C11H12O5/c1-2-15-11(14)8(7-10(12)13)6-9-4-3-5-16-9/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyXFUOBTVLEPNFKR-UHFFFAOYSA-N
XLogP1.70
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.70
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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Related Compounds

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
(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 67133424
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 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
CID 70073300
ethyl (E)-3-(furan-2-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
CID 53486478
(Z,3Z)-6-(furan-2-yl)-3-(furan-2-ylmethylidene)-4-oxohex-5-enoic acid
CID 149365337
ethyl (2E)-2-(furan-2-ylmethylidene)-4-tri(propan-2-yl)silylbut-3-ynoate
CID 132525007
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl (E,2E)-2-(furan-2-ylmethylidene)-4-(4-methoxyphenyl)but-3-enoate
CID 101496256

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid (CID 71362609) is 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid is CCOC(=O)C(=Cc1ccco1)CC(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid?
The InChIKey is XFUOBTVLEPNFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-15-11(14)8(7-10(12)13)6-9-4-3-5-16-9/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid?
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid is sourced from PubChem (CID 71362609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).