(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid

C11H14O5 — CID 90474583

IUPAC(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid
SMILESCCCCCC1=C(O)/C(=C\C(=O)O)OC1=O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6,14H,2-5H2,1H3,(H,12,13)/b8-6+
InChIKeyIZLIRBKYKYMRPY-SOFGYWHQSA-N
MW226.23 g/mol
LogP1.90
Rot. Bonds5

About (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid

(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid (PubChem CID 90474583) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid
PubChem CID90474583
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid
SMILESCCCCCC1=C(O)/C(=C\C(=O)O)OC1=O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6,14H,2-5H2,1H3,(H,12,13)/b8-6+
InChIKeyIZLIRBKYKYMRPY-SOFGYWHQSA-N
XLogP1.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid (CID 90474583) is (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid is CCCCCC1=C(O)/C(=C\C(=O)O)OC1=O.
What is the InChIKey of (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid?
The InChIKey is IZLIRBKYKYMRPY-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-5-7-10(14)8(6-9(12)13)16-11(7)15/h6,14H,2-5H2,1H3,(H,12,13)/b8-6+.
What are the key properties of (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid?
(2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid has a molecular weight of 226.23 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-hydroxy-5-oxo-4-pentylfuran-2-ylidene)acetic acid is sourced from PubChem (CID 90474583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).