3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one

C12H22O5 — CID 106991330

IUPAC3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one
SMILESCOCC(C)OCC(O)CC1COCCC1=O
InChIInChI=1S/C12H22O5/c1-9(6-15-2)17-8-11(13)5-10-7-16-4-3-12(10)14/h9-11,13H,3-8H2,1-2H3
InChIKeyMIWBJYFYNQBPQT-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.39
Rot. Bonds7

About 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one

3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one (PubChem CID 106991330) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one
PubChem CID106991330
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one
SMILESCOCC(C)OCC(O)CC1COCCC1=O
InChIInChI=1S/C12H22O5/c1-9(6-15-2)17-8-11(13)5-10-7-16-4-3-12(10)14/h9-11,13H,3-8H2,1-2H3
InChIKeyMIWBJYFYNQBPQT-UHFFFAOYSA-N
XLogP0.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one?
The IUPAC name of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one (CID 106991330) is 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one is COCC(C)OCC(O)CC1COCCC1=O.
What is the InChIKey of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one?
The InChIKey is MIWBJYFYNQBPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-9(6-15-2)17-8-11(13)5-10-7-16-4-3-12(10)14/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one?
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one has a molecular weight of 246.30 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one is sourced from PubChem (CID 106991330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).