6-butyl-4-methyl-5-prop-2-enylpyran-2-one

C13H18O2 — CID 164685736

IUPAC6-butyl-4-methyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(C)cc(=O)oc1CCCC
InChIInChI=1S/C13H18O2/c1-4-6-8-12-11(7-5-2)10(3)9-13(14)15-12/h5,9H,2,4,6-8H2,1,3H3
InChIKeyDRSQZXRVMFACQV-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.02
Rot. Bonds5

About 6-butyl-4-methyl-5-prop-2-enylpyran-2-one

6-butyl-4-methyl-5-prop-2-enylpyran-2-one (PubChem CID 164685736) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 6-butyl-4-methyl-5-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name6-butyl-4-methyl-5-prop-2-enylpyran-2-one
PubChem CID164685736
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6-butyl-4-methyl-5-prop-2-enylpyran-2-one
SMILESC=CCc1c(C)cc(=O)oc1CCCC
InChIInChI=1S/C13H18O2/c1-4-6-8-12-11(7-5-2)10(3)9-13(14)15-12/h5,9H,2,4,6-8H2,1,3H3
InChIKeyDRSQZXRVMFACQV-UHFFFAOYSA-N
XLogP3.02
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.02
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
Mesitene lactone
CID 12662
3,4-Dimethyl-5-pentylidenefuran-2(5H)-one
CID 13051
Bovolide
CID 6433214
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-methyl-5-prop-2-enylpyran-2-one?
The IUPAC name of 6-butyl-4-methyl-5-prop-2-enylpyran-2-one (CID 164685736) is 6-butyl-4-methyl-5-prop-2-enylpyran-2-one.
What is the SMILES notation for 6-butyl-4-methyl-5-prop-2-enylpyran-2-one?
The canonical SMILES for 6-butyl-4-methyl-5-prop-2-enylpyran-2-one is C=CCc1c(C)cc(=O)oc1CCCC.
What is the InChIKey of 6-butyl-4-methyl-5-prop-2-enylpyran-2-one?
The InChIKey is DRSQZXRVMFACQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-6-8-12-11(7-5-2)10(3)9-13(14)15-12/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 6-butyl-4-methyl-5-prop-2-enylpyran-2-one?
6-butyl-4-methyl-5-prop-2-enylpyran-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-methyl-5-prop-2-enylpyran-2-one is sourced from PubChem (CID 164685736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).