2-propylpyran-3,4-dione

C8H10O3 — CID 21397296

IUPAC2-propylpyran-3,4-dione
SMILESCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C8H10O3/c1-2-3-7-8(10)6(9)4-5-11-7/h4-5,7H,2-3H2,1H3
InChIKeyNPVMXXUNKGDBFB-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds2

About 2-propylpyran-3,4-dione

2-propylpyran-3,4-dione (PubChem CID 21397296) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-propylpyran-3,4-dione.

Molecular Properties

Compound Name2-propylpyran-3,4-dione
PubChem CID21397296
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-propylpyran-3,4-dione
SMILESCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C8H10O3/c1-2-3-7-8(10)6(9)4-5-11-7/h4-5,7H,2-3H2,1H3
InChIKeyNPVMXXUNKGDBFB-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-butylpyran-3,4-dione
CID 21397328
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
4,6-dimethoxy-2-propyl-1-benzofuran-3-one
CID 83048905
6-fluoro-2-propyl-1-benzofuran-3-one
CID 83050185
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384
6,7-dichloro-2-propyl-1-benzofuran-3-one
CID 83050001
4,5-dipropylcyclopentane-1,2,3-trione
CID 89372645
10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
CID 162820827
(2R)-3,4-difluoro-2-propyl-2H-furan-5-one
CID 125489195
furan-2,5-dione;N-propylpropan-1-amine
CID 159497181
2-propyl-6-(trifluoromethyl)-1-benzofuran-3-one
CID 172506984

Frequently Asked Questions

What is the IUPAC name of 2-propylpyran-3,4-dione?
The IUPAC name of 2-propylpyran-3,4-dione (CID 21397296) is 2-propylpyran-3,4-dione.
What is the SMILES notation for 2-propylpyran-3,4-dione?
The canonical SMILES for 2-propylpyran-3,4-dione is CCCC1OC=CC(=O)C1=O.
What is the InChIKey of 2-propylpyran-3,4-dione?
The InChIKey is NPVMXXUNKGDBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-3-7-8(10)6(9)4-5-11-7/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-propylpyran-3,4-dione?
2-propylpyran-3,4-dione has a molecular weight of 154.16 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpyran-3,4-dione is sourced from PubChem (CID 21397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).