3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one

C11H20O4 — CID 106468779

IUPAC3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one
SMILESCC(C)OCC(O)CC1COCCC1=O
InChIInChI=1S/C11H20O4/c1-8(2)15-7-10(12)5-9-6-14-4-3-11(9)13/h8-10,12H,3-7H2,1-2H3
InChIKeyHWPCTUGEYMRDLS-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.77
Rot. Bonds5

About 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one

3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one (PubChem CID 106468779) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one
PubChem CID106468779
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one
SMILESCC(C)OCC(O)CC1COCCC1=O
InChIInChI=1S/C11H20O4/c1-8(2)15-7-10(12)5-9-6-14-4-3-11(9)13/h8-10,12H,3-7H2,1-2H3
InChIKeyHWPCTUGEYMRDLS-UHFFFAOYSA-N
XLogP0.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one?
The IUPAC name of 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one (CID 106468779) is 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one.
What is the SMILES notation for 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one?
The canonical SMILES for 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one is CC(C)OCC(O)CC1COCCC1=O.
What is the InChIKey of 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one?
The InChIKey is HWPCTUGEYMRDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)15-7-10(12)5-9-6-14-4-3-11(9)13/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one?
3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one has a molecular weight of 216.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-propan-2-yloxypropyl)oxan-4-one is sourced from PubChem (CID 106468779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).