5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one

C16H20O3 — CID 102440770

IUPAC5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one
SMILESCCCCC1(C)OC(=O)C(O)=C1c1ccc(C)cc1
InChIInChI=1S/C16H20O3/c1-4-5-10-16(3)13(14(17)15(18)19-16)12-8-6-11(2)7-9-12/h6-9,17H,4-5,10H2,1-3H3
InChIKeyAJLUDVOGZNNNKE-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.77
Rot. Bonds4

About 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one

5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one (PubChem CID 102440770) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one
PubChem CID102440770
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one
SMILESCCCCC1(C)OC(=O)C(O)=C1c1ccc(C)cc1
InChIInChI=1S/C16H20O3/c1-4-5-10-16(3)13(14(17)15(18)19-16)12-8-6-11(2)7-9-12/h6-9,17H,4-5,10H2,1-3H3
InChIKeyAJLUDVOGZNNNKE-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one?
The IUPAC name of 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one (CID 102440770) is 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one?
The canonical SMILES for 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one is CCCCC1(C)OC(=O)C(O)=C1c1ccc(C)cc1.
What is the InChIKey of 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one?
The InChIKey is AJLUDVOGZNNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-5-10-16(3)13(14(17)15(18)19-16)12-8-6-11(2)7-9-12/h6-9,17H,4-5,10H2,1-3H3.
What are the key properties of 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one?
5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-hydroxy-5-methyl-4-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 102440770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).