5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one

C17H19ClO5 — CID 10193472

IUPAC5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCCCOc1cccc(Cl)c1
InChIInChI=1S/C17H19ClO5/c18-13-5-4-6-14(9-13)21-7-2-1-3-8-22-17-12-23-15(11-19)10-16(17)20/h4-6,9-10,12,19H,1-3,7-8,11H2
InChIKeyXGIQTXJJRLFSFS-UHFFFAOYSA-N
MW338.79 g/mol
LogP3.41
Rot. Bonds9

About 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one

5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 10193472) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID10193472
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)occ1OCCCCCOc1cccc(Cl)c1
InChIInChI=1S/C17H19ClO5/c18-13-5-4-6-14(9-13)21-7-2-1-3-8-22-17-12-23-15(11-19)10-16(17)20/h4-6,9-10,12,19H,1-3,7-8,11H2
InChIKeyXGIQTXJJRLFSFS-UHFFFAOYSA-N
XLogP3.41
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.41
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-(4-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one
CID 10193473
2-(hydroxymethyl)-5-(3-phenoxypropoxy)pyran-4-one
CID 79021112
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
2-(aminomethyl)-5-[3-(4-chlorophenoxy)propoxy]pyran-4-one
CID 82064039
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
2-(aminomethyl)-5-[2-(3-methylphenoxy)ethoxy]pyran-4-one
CID 82064033
2-[3-(3-chlorophenoxy)propoxy]aniline
CID 43365954
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one (CID 10193472) is 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one is O=c1cc(CO)occ1OCCCCCOc1cccc(Cl)c1.
What is the InChIKey of 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is XGIQTXJJRLFSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO5/c18-13-5-4-6-14(9-13)21-7-2-1-3-8-22-17-12-23-15(11-19)10-16(17)20/h4-6,9-10,12,19H,1-3,7-8,11H2.
What are the key properties of 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one?
5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 338.79 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chlorophenoxy)pentoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 10193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).