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

C24H42O4 — CID 19019403

IUPAC2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one
SMILESCCCCCCCCC(CCCCCCCC)COc1coc(CO)cc1=O
InChIInChI=1S/C24H42O4/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)19-28-24-20-27-22(18-25)17-23(24)26/h17,20-21,25H,3-16,18-19H2,1-2H3
InChIKeyWIYRTPDOMZELHK-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.63
Rot. Bonds18

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

2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one (PubChem CID 19019403) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one
PubChem CID19019403
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one
SMILESCCCCCCCCC(CCCCCCCC)COc1coc(CO)cc1=O
InChIInChI=1S/C24H42O4/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)19-28-24-20-27-22(18-25)17-23(24)26/h17,20-21,25H,3-16,18-19H2,1-2H3
InChIKeyWIYRTPDOMZELHK-UHFFFAOYSA-N
XLogP6.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.63
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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one (CID 19019403) is 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one is CCCCCCCCC(CCCCCCCC)COc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one?
The InChIKey is WIYRTPDOMZELHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2)19-28-24-20-27-22(18-25)17-23(24)26/h17,20-21,25H,3-16,18-19H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one?
2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one has a molecular weight of 394.60 g/mol, XLogP of 6.63, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(2-octyldecoxy)pyran-4-one is sourced from PubChem (CID 19019403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).