3-(2,3-dihydroxypropyl)oxan-4-one

C8H14O4 — CID 106468875

IUPAC3-(2,3-dihydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)CO
InChIInChI=1S/C8H14O4/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,9-10H,1-5H2
InChIKeyNHCQLBIZPFNOBQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.66
Rot. Bonds3

About 3-(2,3-dihydroxypropyl)oxan-4-one

3-(2,3-dihydroxypropyl)oxan-4-one (PubChem CID 106468875) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)oxan-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)oxan-4-one
PubChem CID106468875
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name3-(2,3-dihydroxypropyl)oxan-4-one
SMILESO=C1CCOCC1CC(O)CO
InChIInChI=1S/C8H14O4/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,9-10H,1-5H2
InChIKeyNHCQLBIZPFNOBQ-UHFFFAOYSA-N
XLogP-0.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Fluoro-2-hydroxypropyl)oxan-4-one
CID 131071269
2,3,5,6-Tetrakis(hydroxymethyl)oxan-4-one
CID 17801800
(5R)-5-hydroxy-2-(hydroxymethyl)-4,6-dimethyloxan-3-one
CID 135300802
(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxane-4-carbaldehyde
CID 142172348
3-(2-Hydroxypropyl)oxan-4-one
CID 83480082
3-(2,3-Dihydroxypropyl)oxane-3-carboxylic acid
CID 105793576
3-(2-Hydroxy-3-methoxypropyl)oxan-4-one
CID 106468715
3-(2-Hydroxy-3-propan-2-yloxypropyl)oxan-4-one
CID 106468779
3-(3-Hydroxypropyl)oxan-4-one
CID 106468844
3-(3-Ethoxy-2-hydroxypropyl)oxan-4-one
CID 106468905
3-(2,3-Dihydroxypropyl)-4-oxooxane-3-carboxylic acid
CID 106470016
3-[2-Hydroxy-3-(1-methoxypropan-2-yloxy)propyl]oxan-4-one
CID 106991330

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)oxan-4-one?
The IUPAC name of 3-(2,3-dihydroxypropyl)oxan-4-one (CID 106468875) is 3-(2,3-dihydroxypropyl)oxan-4-one.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)oxan-4-one?
The canonical SMILES for 3-(2,3-dihydroxypropyl)oxan-4-one is O=C1CCOCC1CC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropyl)oxan-4-one?
The InChIKey is NHCQLBIZPFNOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c9-4-7(10)3-6-5-12-2-1-8(6)11/h6-7,9-10H,1-5H2.
What are the key properties of 3-(2,3-dihydroxypropyl)oxan-4-one?
3-(2,3-dihydroxypropyl)oxan-4-one has a molecular weight of 174.20 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)oxan-4-one is sourced from PubChem (CID 106468875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).