2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid

C18H20O7 — CID 139590534

IUPAC2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid
SMILESCCCCOC(=O)CCC1(C(=O)O)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23)
InChIKeyUYFHDPQUHCRWMW-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.46
Rot. Bonds8

About 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid

2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid (PubChem CID 139590534) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid
PubChem CID139590534
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid
SMILESCCCCOC(=O)CCC1(C(=O)O)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23)
InChIKeyUYFHDPQUHCRWMW-UHFFFAOYSA-N
XLogP2.46
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid?
The IUPAC name of 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid (CID 139590534) is 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid.
What is the SMILES notation for 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid?
The canonical SMILES for 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid is CCCCOC(=O)CCC1(C(=O)O)OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid?
The InChIKey is UYFHDPQUHCRWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23).
What are the key properties of 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid?
2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid is sourced from PubChem (CID 139590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).