1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate

C20H34O5 — CID 15228017

IUPAC1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)OC1O
InChIInChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(24-16(3)21)18-15(2)19(22)25-20(18)23/h17,20,23H,4-14H2,1-3H3
InChIKeyUCEBYYARHPAMFE-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.42
Rot. Bonds13

About 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate

1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate (PubChem CID 15228017) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate.

Molecular Properties

Compound Name1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
PubChem CID15228017
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)OC1O
InChIInChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(24-16(3)21)18-15(2)19(22)25-20(18)23/h17,20,23H,4-14H2,1-3H3
InChIKeyUCEBYYARHPAMFE-UHFFFAOYSA-N
XLogP4.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The IUPAC name of 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate (CID 15228017) is 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate.
What is the SMILES notation for 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The canonical SMILES for 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)C1=C(C)C(=O)OC1O.
What is the InChIKey of 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
The InChIKey is UCEBYYARHPAMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(24-16(3)21)18-15(2)19(22)25-20(18)23/h17,20,23H,4-14H2,1-3H3.
What are the key properties of 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate?
1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate has a molecular weight of 354.49 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methyl-5-oxo-2H-furan-3-yl)tridecyl acetate is sourced from PubChem (CID 15228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).