6-butyl-5-(3-oxobutyl)pyran-2-one

C13H18O3 — CID 164686511

IUPAC6-butyl-5-(3-oxobutyl)pyran-2-one
SMILESCCCCc1oc(=O)ccc1CCC(C)=O
InChIInChI=1S/C13H18O3/c1-3-4-5-12-11(7-6-10(2)14)8-9-13(15)16-12/h8-9H,3-7H2,1-2H3
InChIKeyXJQTUPZPIBVHNE-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.50
Rot. Bonds6

About 6-butyl-5-(3-oxobutyl)pyran-2-one

6-butyl-5-(3-oxobutyl)pyran-2-one (PubChem CID 164686511) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 6-butyl-5-(3-oxobutyl)pyran-2-one.

Molecular Properties

Compound Name6-butyl-5-(3-oxobutyl)pyran-2-one
PubChem CID164686511
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name6-butyl-5-(3-oxobutyl)pyran-2-one
SMILESCCCCc1oc(=O)ccc1CCC(C)=O
InChIInChI=1S/C13H18O3/c1-3-4-5-12-11(7-6-10(2)14)8-9-13(15)16-12/h8-9H,3-7H2,1-2H3
InChIKeyXJQTUPZPIBVHNE-UHFFFAOYSA-N
XLogP2.50
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-(4-butylphenyl)pentan-2-one;ethane
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chromen-2-one;undecan-2-one
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6-butyl-5-(4-methoxyphenyl)pyran-2-one
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4-(4-hexylphenyl)butan-2-one
CID 67820742
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
ethyl 6-oxo-3-propylpyran-2-carboxylate
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3-butyl-2-benzofuran-1-carboxamide
CID 150146544
4-(2,5-dibromo-4-methylphenyl)butan-2-one
CID 14493520
1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
CID 10793855
CID 10793855
4-(2,4-difluorophenyl)butan-2-one
CID 62197971

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3-oxobutyl)pyran-2-one?
The IUPAC name of 6-butyl-5-(3-oxobutyl)pyran-2-one (CID 164686511) is 6-butyl-5-(3-oxobutyl)pyran-2-one.
What is the SMILES notation for 6-butyl-5-(3-oxobutyl)pyran-2-one?
The canonical SMILES for 6-butyl-5-(3-oxobutyl)pyran-2-one is CCCCc1oc(=O)ccc1CCC(C)=O.
What is the InChIKey of 6-butyl-5-(3-oxobutyl)pyran-2-one?
The InChIKey is XJQTUPZPIBVHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-12-11(7-6-10(2)14)8-9-13(15)16-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-butyl-5-(3-oxobutyl)pyran-2-one?
6-butyl-5-(3-oxobutyl)pyran-2-one has a molecular weight of 222.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(3-oxobutyl)pyran-2-one is sourced from PubChem (CID 164686511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).