3-(2-hydroxy-3-methoxypropyl)oxan-4-one

C9H16O4 — CID 106468715

IUPAC3-(2-hydroxy-3-methoxypropyl)oxan-4-one
SMILESCOCC(O)CC1COCCC1=O
InChIInChI=1S/C9H16O4/c1-12-6-8(10)4-7-5-13-3-2-9(7)11/h7-8,10H,2-6H2,1H3
InChIKeyDVAJQBJYOMMJDA-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.01
Rot. Bonds4

About 3-(2-hydroxy-3-methoxypropyl)oxan-4-one

3-(2-hydroxy-3-methoxypropyl)oxan-4-one (PubChem CID 106468715) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxypropyl)oxan-4-one
PubChem CID106468715
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-(2-hydroxy-3-methoxypropyl)oxan-4-one
SMILESCOCC(O)CC1COCCC1=O
InChIInChI=1S/C9H16O4/c1-12-6-8(10)4-7-5-13-3-2-9(7)11/h7-8,10H,2-6H2,1H3
InChIKeyDVAJQBJYOMMJDA-UHFFFAOYSA-N
XLogP-0.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.01
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-methoxypropyl)oxan-4-one?
The IUPAC name of 3-(2-hydroxy-3-methoxypropyl)oxan-4-one (CID 106468715) is 3-(2-hydroxy-3-methoxypropyl)oxan-4-one.
What is the SMILES notation for 3-(2-hydroxy-3-methoxypropyl)oxan-4-one?
The canonical SMILES for 3-(2-hydroxy-3-methoxypropyl)oxan-4-one is COCC(O)CC1COCCC1=O.
What is the InChIKey of 3-(2-hydroxy-3-methoxypropyl)oxan-4-one?
The InChIKey is DVAJQBJYOMMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-12-6-8(10)4-7-5-13-3-2-9(7)11/h7-8,10H,2-6H2,1H3.
What are the key properties of 3-(2-hydroxy-3-methoxypropyl)oxan-4-one?
3-(2-hydroxy-3-methoxypropyl)oxan-4-one has a molecular weight of 188.22 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxypropyl)oxan-4-one is sourced from PubChem (CID 106468715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).