6-butyl-2H-pyran-5-one

C9H14O2 — CID 91468041

IUPAC6-butyl-2H-pyran-5-one
SMILESCCCCC1OCC=CC1=O
InChIInChI=1S/C9H14O2/c1-2-3-6-9-8(10)5-4-7-11-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyGZIFTVXRAXTGFR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds3

About 6-butyl-2H-pyran-5-one

6-butyl-2H-pyran-5-one (PubChem CID 91468041) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 6-butyl-2H-pyran-5-one.

Molecular Properties

Compound Name6-butyl-2H-pyran-5-one
PubChem CID91468041
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name6-butyl-2H-pyran-5-one
SMILESCCCCC1OCC=CC1=O
InChIInChI=1S/C9H14O2/c1-2-3-6-9-8(10)5-4-7-11-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyGZIFTVXRAXTGFR-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-Oxabicyclo[3.2.1]oct-3-en-2-one
CID 57469482
(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one
CID 72707769
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
6-butyl-2-hydroxy-2H-pyran-5-one
CID 14641211
2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 15535735
(1S,5R)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 53391482
(4S)-4-[(E)-but-2-enoxy]cyclohex-2-en-1-one
CID 71578466
(4R)-4-ethoxycyclohex-2-en-1-one
CID 134857857
[(1S,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135025587
[(1R,5S)-5-acetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 135043919
(2-Oxocyclohept-3-en-1-yl) acetate
CID 11457902
(6R)-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
CID 15747722

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2H-pyran-5-one?
The IUPAC name of 6-butyl-2H-pyran-5-one (CID 91468041) is 6-butyl-2H-pyran-5-one.
What is the SMILES notation for 6-butyl-2H-pyran-5-one?
The canonical SMILES for 6-butyl-2H-pyran-5-one is CCCCC1OCC=CC1=O.
What is the InChIKey of 6-butyl-2H-pyran-5-one?
The InChIKey is GZIFTVXRAXTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-6-9-8(10)5-4-7-11-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 6-butyl-2H-pyran-5-one?
6-butyl-2H-pyran-5-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2H-pyran-5-one is sourced from PubChem (CID 91468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).