6-butyl-5-prop-2-enylpyran-2-one

C12H16O2 — CID 164687108

IUPAC6-butyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1ccc(=O)oc1CCCC
InChIInChI=1S/C12H16O2/c1-3-5-7-11-10(6-4-2)8-9-12(13)14-11/h4,8-9H,2-3,5-7H2,1H3
InChIKeyWMQSZXGDBOIPGS-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.71
Rot. Bonds5

About 6-butyl-5-prop-2-enylpyran-2-one

6-butyl-5-prop-2-enylpyran-2-one (PubChem CID 164687108) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 6-butyl-5-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name6-butyl-5-prop-2-enylpyran-2-one
PubChem CID164687108
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name6-butyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1ccc(=O)oc1CCCC
InChIInChI=1S/C12H16O2/c1-3-5-7-11-10(6-4-2)8-9-12(13)14-11/h4,8-9H,2-3,5-7H2,1H3
InChIKeyWMQSZXGDBOIPGS-UHFFFAOYSA-N
XLogP2.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-n-pentyl-2H-pyran-2-one
CID 33960
Ligustilide
CID 5319022
3,4-Dimethyl-5-pentylidenefuran-2(5H)-one
CID 13051
Bovolide
CID 6433214
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Placidene C
CID 11481458
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
6-Propyl-2h-pyran-2-one
CID 6610108
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
Nocapyrone F
CID 53345950
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
4-Methyl-6-isobutyl-2-pyranone
CID 6429146

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-prop-2-enylpyran-2-one?
The IUPAC name of 6-butyl-5-prop-2-enylpyran-2-one (CID 164687108) is 6-butyl-5-prop-2-enylpyran-2-one.
What is the SMILES notation for 6-butyl-5-prop-2-enylpyran-2-one?
The canonical SMILES for 6-butyl-5-prop-2-enylpyran-2-one is C=CCc1ccc(=O)oc1CCCC.
What is the InChIKey of 6-butyl-5-prop-2-enylpyran-2-one?
The InChIKey is WMQSZXGDBOIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-7-11-10(6-4-2)8-9-12(13)14-11/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 6-butyl-5-prop-2-enylpyran-2-one?
6-butyl-5-prop-2-enylpyran-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-prop-2-enylpyran-2-one is sourced from PubChem (CID 164687108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).