5-butyl-2-methyl-4-oxofuran-3-olate

C9H13O3- — CID 25202471

IUPAC5-butyl-2-methyl-4-oxofuran-3-olate
SMILESCCCCC1OC(C)=C([O-])C1=O
InChIInChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1
InChIKeyNSQYDLCQAQCMGE-UHFFFAOYSA-M
MW169.20 g/mol
LogP0.74
Rot. Bonds3

About 5-butyl-2-methyl-4-oxofuran-3-olate

5-butyl-2-methyl-4-oxofuran-3-olate (PubChem CID 25202471) has the molecular formula C9H13O3- and a molecular weight of 169.20 g/mol. Its IUPAC name is 5-butyl-2-methyl-4-oxofuran-3-olate.

Molecular Properties

Compound Name5-butyl-2-methyl-4-oxofuran-3-olate
PubChem CID25202471
Molecular FormulaC9H13O3-
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name5-butyl-2-methyl-4-oxofuran-3-olate
SMILESCCCCC1OC(C)=C([O-])C1=O
InChIInChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1
InChIKeyNSQYDLCQAQCMGE-UHFFFAOYSA-M
XLogP0.74
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-4-oxofuran-3-olate?
The IUPAC name of 5-butyl-2-methyl-4-oxofuran-3-olate (CID 25202471) is 5-butyl-2-methyl-4-oxofuran-3-olate.
What is the SMILES notation for 5-butyl-2-methyl-4-oxofuran-3-olate?
The canonical SMILES for 5-butyl-2-methyl-4-oxofuran-3-olate is CCCCC1OC(C)=C([O-])C1=O.
What is the InChIKey of 5-butyl-2-methyl-4-oxofuran-3-olate?
The InChIKey is NSQYDLCQAQCMGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1.
What are the key properties of 5-butyl-2-methyl-4-oxofuran-3-olate?
5-butyl-2-methyl-4-oxofuran-3-olate has a molecular weight of 169.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-4-oxofuran-3-olate is sourced from PubChem (CID 25202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).