2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one

C14H14O4 — CID 1474692

IUPAC2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CO)cc2=O)cc1
InChIInChI=1S/C14H14O4/c1-10-2-4-11(5-3-10)8-18-14-9-17-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3
InChIKeyUUGYSJYNNDNYTN-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.02
Rot. Bonds4

About 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one

2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one (PubChem CID 1474692) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
PubChem CID1474692
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one
SMILESCc1ccc(COc2coc(CO)cc2=O)cc1
InChIInChI=1S/C14H14O4/c1-10-2-4-11(5-3-10)8-18-14-9-17-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3
InChIKeyUUGYSJYNNDNYTN-UHFFFAOYSA-N
XLogP2.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one (CID 1474692) is 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one is Cc1ccc(COc2coc(CO)cc2=O)cc1.
What is the InChIKey of 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
The InChIKey is UUGYSJYNNDNYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-10-2-4-11(5-3-10)8-18-14-9-17-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one?
2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one has a molecular weight of 246.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[(4-methylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 1474692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).