2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid

C18H30O5 — CID 19991624

IUPAC2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-9-10-11-14(17(20)21)12-15-13-16(19)23-18(15)22/h13-14,18,22H,2-12H2,1H3,(H,20,21)
InChIKeyQOWFZGXXRHIFNX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.80
Rot. Bonds13

About 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid

2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid (PubChem CID 19991624) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid
PubChem CID19991624
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-9-10-11-14(17(20)21)12-15-13-16(19)23-18(15)22/h13-14,18,22H,2-12H2,1H3,(H,20,21)
InChIKeyQOWFZGXXRHIFNX-UHFFFAOYSA-N
XLogP3.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid?
The IUPAC name of 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid (CID 19991624) is 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid?
The canonical SMILES for 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid is CCCCCCCCCCCC(CC1=CC(=O)OC1O)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid?
The InChIKey is QOWFZGXXRHIFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-9-10-11-14(17(20)21)12-15-13-16(19)23-18(15)22/h13-14,18,22H,2-12H2,1H3,(H,20,21).
What are the key properties of 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid?
2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid has a molecular weight of 326.43 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-oxo-2H-furan-3-yl)methyl]tridecanoic acid is sourced from PubChem (CID 19991624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).