6-hydroxy-6-methyl-2-pentylpyran-3-one

C11H18O3 — CID 14041227

IUPAC6-hydroxy-6-methyl-2-pentylpyran-3-one
SMILESCCCCCC1OC(C)(O)C=CC1=O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-10-9(12)7-8-11(2,13)14-10/h7-8,10,13H,3-6H2,1-2H3
InChIKeyIEJRVCQWUNHZSH-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds4

About 6-hydroxy-6-methyl-2-pentylpyran-3-one

6-hydroxy-6-methyl-2-pentylpyran-3-one (PubChem CID 14041227) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-hydroxy-6-methyl-2-pentylpyran-3-one.

Molecular Properties

Compound Name6-hydroxy-6-methyl-2-pentylpyran-3-one
PubChem CID14041227
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-hydroxy-6-methyl-2-pentylpyran-3-one
SMILESCCCCCC1OC(C)(O)C=CC1=O
InChIInChI=1S/C11H18O3/c1-3-4-5-6-10-9(12)7-8-11(2,13)14-10/h7-8,10,13H,3-6H2,1-2H3
InChIKeyIEJRVCQWUNHZSH-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxy-6-methyl-2-pentylpyran-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-hexyl-2-hydroxy-2H-pyran-5-one
CID 10798022
6-Tert-butylperoxy-2-heptyl-6-methylpyran-3-one
CID 11174032
2-Hexyl-6-hydroxy-6-methylpyran-3-one
CID 12360610
(6S)-2-hydroxy-6-pentyl-2H-pyran-5-one
CID 14041215
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
(6S)-6-decyl-2-hydroxy-2H-pyran-5-one
CID 14641217
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354
6-Undecylpyran-2,5-dione
CID 14827360
2-Hydroxy-2-methyl-1-oxaspiro[5.5]undec-3-en-5-one
CID 15190721
6-Hydroxy-2-(4-methylpent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 71410670
6-Tert-butylperoxy-6-methyl-2-nonylpyran-3-one
CID 85409740
6-Hydroxy-6-methyl-2-(2-methylpropyl)pyran-3-one
CID 164676822

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-methyl-2-pentylpyran-3-one?
The IUPAC name of 6-hydroxy-6-methyl-2-pentylpyran-3-one (CID 14041227) is 6-hydroxy-6-methyl-2-pentylpyran-3-one.
What is the SMILES notation for 6-hydroxy-6-methyl-2-pentylpyran-3-one?
The canonical SMILES for 6-hydroxy-6-methyl-2-pentylpyran-3-one is CCCCCC1OC(C)(O)C=CC1=O.
What is the InChIKey of 6-hydroxy-6-methyl-2-pentylpyran-3-one?
The InChIKey is IEJRVCQWUNHZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-10-9(12)7-8-11(2,13)14-10/h7-8,10,13H,3-6H2,1-2H3.
What are the key properties of 6-hydroxy-6-methyl-2-pentylpyran-3-one?
6-hydroxy-6-methyl-2-pentylpyran-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methyl-2-pentylpyran-3-one is sourced from PubChem (CID 14041227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).