4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one

C12H18O4 — CID 170989761

IUPAC4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
SMILESCc1c(O)cc(CCC(C)C(C)O)oc1=O
InChIInChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
InChIKeyMZDJFOCIYDBQGO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.60
Rot. Bonds4

About 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one

4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one (PubChem CID 170989761) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
PubChem CID170989761
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
SMILESCc1c(O)cc(CCC(C)C(C)O)oc1=O
InChIInChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
InChIKeyMZDJFOCIYDBQGO-UHFFFAOYSA-N
XLogP1.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one (CID 170989761) is 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one is Cc1c(O)cc(CCC(C)C(C)O)oc1=O.
What is the InChIKey of 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one?
The InChIKey is MZDJFOCIYDBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one?
4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one is sourced from PubChem (CID 170989761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).