2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one

C15H16O5 — CID 79021112

IUPAC2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCOc1ccccc1
InChIInChI=1S/C15H16O5/c16-10-13-9-14(17)15(11-20-13)19-8-4-7-18-12-5-2-1-3-6-12/h1-3,5-6,9,11,16H,4,7-8,10H2
InChIKeyKVEAWRPHGSQUIP-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.98
Rot. Bonds7

About 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one

2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one (PubChem CID 79021112) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one
PubChem CID79021112
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCOc1ccccc1
InChIInChI=1S/C15H16O5/c16-10-13-9-14(17)15(11-20-13)19-8-4-7-18-12-5-2-1-3-6-12/h1-3,5-6,9,11,16H,4,7-8,10H2
InChIKeyKVEAWRPHGSQUIP-UHFFFAOYSA-N
XLogP1.98
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.98
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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Related Compounds

5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193472
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
2-(hydroxymethyl)-5-[2-(oxolan-2-yl)ethoxy]pyran-4-one
CID 79873018
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
5-[(2,5-dimethylphenyl)methoxy]-2-(hydroxymethyl)pyran-4-one
CID 79872561
[3-fluoro-4-(3-phenoxypropoxy)phenyl]methanol
CID 107690963
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
5-(2,4-dimethylphenoxy)-2-(phenoxymethyl)pyran-4-one
CID 122192480
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one (CID 79021112) is 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one is O=c1cc(CO)occ1OCCCOc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one?
The InChIKey is KVEAWRPHGSQUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c16-10-13-9-14(17)15(11-20-13)19-8-4-7-18-12-5-2-1-3-6-12/h1-3,5-6,9,11,16H,4,7-8,10H2.
What are the key properties of 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one?
2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one has a molecular weight of 276.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one is sourced from PubChem (CID 79021112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).