(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid

C11H14O6 — CID 54702638

IUPAC(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid
SMILESO=C(O)/C=C1/OC(=O)C(CCCCCO)=C1O
InChIInChI=1S/C11H14O6/c12-5-3-1-2-4-7-10(15)8(6-9(13)14)17-11(7)16/h6,12,15H,1-5H2,(H,13,14)/b8-6+
InChIKeyIYQSVMGNXBKCHB-SOFGYWHQSA-N
MW242.23 g/mol
LogP0.88
Rot. Bonds6

About (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid

(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid (PubChem CID 54702638) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid
PubChem CID54702638
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid
SMILESO=C(O)/C=C1/OC(=O)C(CCCCCO)=C1O
InChIInChI=1S/C11H14O6/c12-5-3-1-2-4-7-10(15)8(6-9(13)14)17-11(7)16/h6,12,15H,1-5H2,(H,13,14)/b8-6+
InChIKeyIYQSVMGNXBKCHB-SOFGYWHQSA-N
XLogP0.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid?
The IUPAC name of (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid (CID 54702638) is (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid is O=C(O)/C=C1/OC(=O)C(CCCCCO)=C1O.
What is the InChIKey of (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid?
The InChIKey is IYQSVMGNXBKCHB-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H14O6/c12-5-3-1-2-4-7-10(15)8(6-9(13)14)17-11(7)16/h6,12,15H,1-5H2,(H,13,14)/b8-6+.
What are the key properties of (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid?
(2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid has a molecular weight of 242.23 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-hydroxy-4-(5-hydroxypentyl)-5-oxofuran-2-ylidene]acetic acid is sourced from PubChem (CID 54702638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).