6-butan-2-yl-4-hydroxy-3-methylpyran-2-one

C10H14O3 — CID 54692159

IUPAC6-butan-2-yl-4-hydroxy-3-methylpyran-2-one
SMILESCCC(C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3
InChIKeyQKYRDLBTCVVFJE-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.17
Rot. Bonds2

About 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one

6-butan-2-yl-4-hydroxy-3-methylpyran-2-one (PubChem CID 54692159) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-butan-2-yl-4-hydroxy-3-methylpyran-2-one
PubChem CID54692159
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-butan-2-yl-4-hydroxy-3-methylpyran-2-one
SMILESCCC(C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3
InChIKeyQKYRDLBTCVVFJE-UHFFFAOYSA-N
XLogP2.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one (CID 54692159) is 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one is CCC(C)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one?
The InChIKey is QKYRDLBTCVVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3.
What are the key properties of 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one?
6-butan-2-yl-4-hydroxy-3-methylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 54692159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).