4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one

C14H20O4 — CID 72947853

IUPAC4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one
SMILESCC(=O)C(C)CCCCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C14H20O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,16H,4-7H2,1-3H3
InChIKeyGOCJYVVHNMQAMK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.59
Rot. Bonds6

About 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one

4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one (PubChem CID 72947853) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one
PubChem CID72947853
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one
SMILESCC(=O)C(C)CCCCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C14H20O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,16H,4-7H2,1-3H3
InChIKeyGOCJYVVHNMQAMK-UHFFFAOYSA-N
XLogP2.59
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.59
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 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one (CID 72947853) is 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one is CC(=O)C(C)CCCCc1cc(O)c(C)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one?
The InChIKey is GOCJYVVHNMQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,16H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one?
4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one is sourced from PubChem (CID 72947853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).