6-(1-hydroxybutyl)pyran-2-one

C9H12O3 — CID 132527320

IUPAC6-(1-hydroxybutyl)pyran-2-one
SMILESCCCC(O)c1cccc(=O)o1
InChIInChI=1S/C9H12O3/c1-2-4-7(10)8-5-3-6-9(11)12-8/h3,5-7,10H,2,4H2,1H3
InChIKeyPAGFLFHYLKFZKB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.47
Rot. Bonds3

About 6-(1-hydroxybutyl)pyran-2-one

6-(1-hydroxybutyl)pyran-2-one (PubChem CID 132527320) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-(1-hydroxybutyl)pyran-2-one.

Molecular Properties

Compound Name6-(1-hydroxybutyl)pyran-2-one
PubChem CID132527320
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-(1-hydroxybutyl)pyran-2-one
SMILESCCCC(O)c1cccc(=O)o1
InChIInChI=1S/C9H12O3/c1-2-4-7(10)8-5-3-6-9(11)12-8/h3,5-7,10H,2,4H2,1H3
InChIKeyPAGFLFHYLKFZKB-UHFFFAOYSA-N
XLogP1.47
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(1-hydroxybutyl)pyran-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

Related Compounds

(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
CID 163769864
4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
CID 130123309
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
1-(5-ethylfuran-2-yl)pentan-1-ol
CID 65149618
1-(furan-2-yl)decan-1-ol
CID 11085452
1-(3-bromophenyl)butan-1-ol
CID 18417756
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
CID 18332198
1-(5-bromofuran-2-yl)nonan-1-ol
CID 12603007
1-(5-ethylfuran-2-yl)undecan-1-ol
CID 65150077

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxybutyl)pyran-2-one?
The IUPAC name of 6-(1-hydroxybutyl)pyran-2-one (CID 132527320) is 6-(1-hydroxybutyl)pyran-2-one.
What is the SMILES notation for 6-(1-hydroxybutyl)pyran-2-one?
The canonical SMILES for 6-(1-hydroxybutyl)pyran-2-one is CCCC(O)c1cccc(=O)o1.
What is the InChIKey of 6-(1-hydroxybutyl)pyran-2-one?
The InChIKey is PAGFLFHYLKFZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-4-7(10)8-5-3-6-9(11)12-8/h3,5-7,10H,2,4H2,1H3.
What are the key properties of 6-(1-hydroxybutyl)pyran-2-one?
6-(1-hydroxybutyl)pyran-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxybutyl)pyran-2-one is sourced from PubChem (CID 132527320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).