(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

C17H28O5 — CID 19886009

IUPAC(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(O)OC1=O
InChIInChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(18)21-13-14-12-16(19)22-17(14)20/h12,16,19H,2-11,13H2,1H3
InChIKeyPSDAREGSSIFEJM-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.25
Rot. Bonds12

About (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate

(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (PubChem CID 19886009) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
PubChem CID19886009
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1=CC(O)OC1=O
InChIInChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(18)21-13-14-12-16(19)22-17(14)20/h12,16,19H,2-11,13H2,1H3
InChIKeyPSDAREGSSIFEJM-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.25
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 (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The IUPAC name of (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate (CID 19886009) is (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate.
What is the SMILES notation for (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The canonical SMILES for (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1=CC(O)OC1=O.
What is the InChIKey of (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
The InChIKey is PSDAREGSSIFEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-2-3-4-5-6-7-8-9-10-11-15(18)21-13-14-12-16(19)22-17(14)20/h12,16,19H,2-11,13H2,1H3.
What are the key properties of (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate?
(2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate has a molecular weight of 312.41 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxo-2H-furan-4-yl)methyl dodecanoate is sourced from PubChem (CID 19886009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).