5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one

C12H18O5 — CID 134138517

IUPAC5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
SMILESCCCC(O)Cc1oc(=O)cc(OC)c1CO
InChIInChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3
InChIKeyOCWLWZCNHFJPEG-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.84
Rot. Bonds6

About 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one

5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one (PubChem CID 134138517) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
PubChem CID134138517
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one
SMILESCCCC(O)Cc1oc(=O)cc(OC)c1CO
InChIInChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3
InChIKeyOCWLWZCNHFJPEG-UHFFFAOYSA-N
XLogP0.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one?
The IUPAC name of 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one (CID 134138517) is 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one?
The canonical SMILES for 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one is CCCC(O)Cc1oc(=O)cc(OC)c1CO.
What is the InChIKey of 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one?
The InChIKey is OCWLWZCNHFJPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-4-8(14)5-11-9(7-13)10(16-2)6-12(15)17-11/h6,8,13-14H,3-5,7H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one?
5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one has a molecular weight of 242.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-(2-hydroxypentyl)-4-methoxypyran-2-one is sourced from PubChem (CID 134138517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).