5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one

C14H22O4 — CID 79869295

IUPAC5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one
SMILESCCCCC(CC)COc1coc(CO)cc1=O
InChIInChI=1S/C14H22O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h7,10-11,15H,3-6,8-9H2,1-2H3
InChIKeyBTMNHCSWQAMIIX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.73
Rot. Bonds8

About 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one

5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one (PubChem CID 79869295) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one
PubChem CID79869295
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one
SMILESCCCCC(CC)COc1coc(CO)cc1=O
InChIInChI=1S/C14H22O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h7,10-11,15H,3-6,8-9H2,1-2H3
InChIKeyBTMNHCSWQAMIIX-UHFFFAOYSA-N
XLogP2.73
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one (CID 79869295) is 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one is CCCCC(CC)COc1coc(CO)cc1=O.
What is the InChIKey of 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one?
The InChIKey is BTMNHCSWQAMIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-6-11(4-2)9-18-14-10-17-12(8-15)7-13(14)16/h7,10-11,15H,3-6,8-9H2,1-2H3.
What are the key properties of 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one?
5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one has a molecular weight of 254.33 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 79869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).