3-butyl-6-pentyl-2,3-dihydropyran-4-one

C14H24O2 — CID 10561126

IUPAC3-butyl-6-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1=CC(=O)C(CCCC)CO1
InChIInChI=1S/C14H24O2/c1-3-5-7-9-13-10-14(15)12(11-16-13)8-6-4-2/h10,12H,3-9,11H2,1-2H3
InChIKeyGRKZIAZJXMYZNI-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.86
Rot. Bonds7

About 3-butyl-6-pentyl-2,3-dihydropyran-4-one

3-butyl-6-pentyl-2,3-dihydropyran-4-one (PubChem CID 10561126) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-butyl-6-pentyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3-butyl-6-pentyl-2,3-dihydropyran-4-one
PubChem CID10561126
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-butyl-6-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1=CC(=O)C(CCCC)CO1
InChIInChI=1S/C14H24O2/c1-3-5-7-9-13-10-14(15)12(11-16-13)8-6-4-2/h10,12H,3-9,11H2,1-2H3
InChIKeyGRKZIAZJXMYZNI-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butyl-6-pentyl-2,3-dihydropyran-4-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

(3S)-3-butyloxetan-2-one
CID 11491937
3-dodecyloxetan-2-one
CID 165020567
5-(2-hydroxyethyl)-3-pentylcyclopent-2-en-1-one
CID 11521253
2-(5-heptyl-3-oxofuran-2-yl)acetic acid
CID 86240267
5-butyl-2-(2-hydroxyethyl)furan-3-one
CID 54671487
6-butyl-2-hexyl-2,3-dihydropyran-4-one
CID 86057082
2-heptadecyloxirene
CID 91445376
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
2-pentadecylcyclopropan-1-one
CID 70874004
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
3-hexyl-2,3-dihydropyran-6-one
CID 134890393
3-butyloxan-2-one;ethane
CID 142135562

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-pentyl-2,3-dihydropyran-4-one?
The IUPAC name of 3-butyl-6-pentyl-2,3-dihydropyran-4-one (CID 10561126) is 3-butyl-6-pentyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3-butyl-6-pentyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3-butyl-6-pentyl-2,3-dihydropyran-4-one is CCCCCC1=CC(=O)C(CCCC)CO1.
What is the InChIKey of 3-butyl-6-pentyl-2,3-dihydropyran-4-one?
The InChIKey is GRKZIAZJXMYZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-9-13-10-14(15)12(11-16-13)8-6-4-2/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 3-butyl-6-pentyl-2,3-dihydropyran-4-one?
3-butyl-6-pentyl-2,3-dihydropyran-4-one has a molecular weight of 224.34 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-pentyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10561126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).