4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one

C14H22O4 — CID 163041381

IUPAC4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
SMILESCc1c(O)cc(CCCCC(C)C(C)O)oc1=O
InChIInChI=1S/C14H22O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,11,15-16H,4-7H2,1-3H3
InChIKeyLJJULVAJFMKOPA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.38
Rot. Bonds6

About 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one

4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one (PubChem CID 163041381) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
PubChem CID163041381
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
SMILESCc1c(O)cc(CCCCC(C)C(C)O)oc1=O
InChIInChI=1S/C14H22O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,11,15-16H,4-7H2,1-3H3
InChIKeyLJJULVAJFMKOPA-UHFFFAOYSA-N
XLogP2.38
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one (CID 163041381) is 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one is Cc1c(O)cc(CCCCC(C)C(C)O)oc1=O.
What is the InChIKey of 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one?
The InChIKey is LJJULVAJFMKOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(11(3)15)6-4-5-7-12-8-13(16)10(2)14(17)18-12/h8-9,11,15-16H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one?
4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one has a molecular weight of 254.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one is sourced from PubChem (CID 163041381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).