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

C10H14O4 — CID 14749913

IUPAC5-butoxy-2-(hydroxymethyl)pyran-4-one
SMILESCCCCOc1coc(CO)cc1=O
InChIInChI=1S/C10H14O4/c1-2-3-4-13-10-7-14-8(6-11)5-9(10)12/h5,7,11H,2-4,6H2,1H3
InChIKeyTWRIZWOOSBDWSK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.31
Rot. Bonds5

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

5-butoxy-2-(hydroxymethyl)pyran-4-one (PubChem CID 14749913) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-butoxy-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-butoxy-2-(hydroxymethyl)pyran-4-one
PubChem CID14749913
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-butoxy-2-(hydroxymethyl)pyran-4-one
SMILESCCCCOc1coc(CO)cc1=O
InChIInChI=1S/C10H14O4/c1-2-3-4-13-10-7-14-8(6-11)5-9(10)12/h5,7,11H,2-4,6H2,1H3
InChIKeyTWRIZWOOSBDWSK-UHFFFAOYSA-N
XLogP1.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
5-[5-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193473
2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
CID 106726702
2-(hydroxymethyl)-5-methylperoxypyran-4-one
CID 138581133
5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193472
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-(hydroxymethyl)-5-[2-(oxolan-2-yl)ethoxy]pyran-4-one
CID 79873018
2-(chloromethyl)-5-ethoxypyran-4-one
CID 82063995
5-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79869025
2-(chloromethyl)-5-[2-(dimethylamino)ethoxy]pyran-4-one
CID 82064006

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-butoxy-2-(hydroxymethyl)pyran-4-one (CID 14749913) is 5-butoxy-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-butoxy-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-butoxy-2-(hydroxymethyl)pyran-4-one is CCCCOc1coc(CO)cc1=O.
What is the InChIKey of 5-butoxy-2-(hydroxymethyl)pyran-4-one?
The InChIKey is TWRIZWOOSBDWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-13-10-7-14-8(6-11)5-9(10)12/h5,7,11H,2-4,6H2,1H3.
What are the key properties of 5-butoxy-2-(hydroxymethyl)pyran-4-one?
5-butoxy-2-(hydroxymethyl)pyran-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 14749913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).