6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one

C12H18O3 — CID 139587279

IUPAC6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESCCCC[C@@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C12H18O3/c1-4-5-6-8(2)11-7-10(13)9(3)12(14)15-11/h7-8,13H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyIXMZLKVRKWCDOB-MRVPVSSYSA-N
MW210.27 g/mol
LogP2.95
Rot. Bonds4

About 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one

6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one (PubChem CID 139587279) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one
PubChem CID139587279
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one
SMILESCCCC[C@@H](C)c1cc(O)c(C)c(=O)o1
InChIInChI=1S/C12H18O3/c1-4-5-6-8(2)11-7-10(13)9(3)12(14)15-11/h7-8,13H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyIXMZLKVRKWCDOB-MRVPVSSYSA-N
XLogP2.95
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one?
The IUPAC name of 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one (CID 139587279) is 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one is CCCC[C@@H](C)c1cc(O)c(C)c(=O)o1.
What is the InChIKey of 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one?
The InChIKey is IXMZLKVRKWCDOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-6-8(2)11-7-10(13)9(3)12(14)15-11/h7-8,13H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one?
6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one is sourced from PubChem (CID 139587279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).