2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid

C15H22O6 — CID 54688594

IUPAC2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCC(C)CCC(=O)C1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C15H22O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h9,11,19H,3-8H2,1-2H3,(H,17,18)
InChIKeyFNXLKIHRCTUTNF-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.37
Rot. Bonds9

About 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid

2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid (PubChem CID 54688594) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid
PubChem CID54688594
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid
SMILESCCCCC(C)CCC(=O)C1=C(O)C(CC(=O)O)OC1=O
InChIInChI=1S/C15H22O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h9,11,19H,3-8H2,1-2H3,(H,17,18)
InChIKeyFNXLKIHRCTUTNF-UHFFFAOYSA-N
XLogP2.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid?
The IUPAC name of 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid (CID 54688594) is 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid.
What is the SMILES notation for 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid?
The canonical SMILES for 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid is CCCCC(C)CCC(=O)C1=C(O)C(CC(=O)O)OC1=O.
What is the InChIKey of 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid?
The InChIKey is FNXLKIHRCTUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-4-5-9(2)6-7-10(16)13-14(19)11(8-12(17)18)21-15(13)20/h9,11,19H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid?
2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-(4-methyloctanoyl)-5-oxo-2H-furan-2-yl]acetic acid is sourced from PubChem (CID 54688594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).