3-butanoyl-4-hydroxy-6-methylpyran-2-one

C10H12O4 — CID 54684273

IUPAC3-butanoyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3
InChIKeyCVTPSMRXSUPVPJ-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.64
Rot. Bonds3

About 3-butanoyl-4-hydroxy-6-methylpyran-2-one

3-butanoyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54684273) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-butanoyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-butanoyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54684273
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-butanoyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3
InChIKeyCVTPSMRXSUPVPJ-UHFFFAOYSA-N
XLogP1.64
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-butanoyl-4-hydroxy-6-methylpyran-2-one (CID 54684273) is 3-butanoyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-butanoyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-butanoyl-4-hydroxy-6-methylpyran-2-one is CCCC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-butanoyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is CVTPSMRXSUPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3.
What are the key properties of 3-butanoyl-4-hydroxy-6-methylpyran-2-one?
3-butanoyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 196.20 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54684273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).