2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C18H20O4 — CID 175490085

IUPAC2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(C)(C)c1ccc(C=Cc2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C18H20O4/c1-18(2,3)13-7-4-12(5-8-13)6-9-16-17(21)15(20)10-14(11-19)22-16/h4-10,19,21H,11H2,1-3H3
InChIKeyGTCPOZDEYDZFFR-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.31
Rot. Bonds3

About 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 175490085) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID175490085
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(C)(C)c1ccc(C=Cc2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C18H20O4/c1-18(2,3)13-7-4-12(5-8-13)6-9-16-17(21)15(20)10-14(11-19)22-16/h4-10,19,21H,11H2,1-3H3
InChIKeyGTCPOZDEYDZFFR-UHFFFAOYSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 175490085) is 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CC(C)(C)c1ccc(C=Cc2oc(CO)cc(=O)c2O)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GTCPOZDEYDZFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-18(2,3)13-7-4-12(5-8-13)6-9-16-17(21)15(20)10-14(11-19)22-16/h4-10,19,21H,11H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 300.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 175490085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).