3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid

C9H14O6 — CID 106470016

IUPAC3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)COCCC1=O
InChIInChI=1S/C9H14O6/c10-4-6(11)3-9(8(13)14)5-15-2-1-7(9)12/h6,10-11H,1-5H2,(H,13,14)
InChIKeyIUFDNCIUVDQAGI-UHFFFAOYSA-N
MW218.20 g/mol
LogP-1.21
Rot. Bonds4

About 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid

3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid (PubChem CID 106470016) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid
PubChem CID106470016
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(CC(O)CO)COCCC1=O
InChIInChI=1S/C9H14O6/c10-4-6(11)3-9(8(13)14)5-15-2-1-7(9)12/h6,10-11H,1-5H2,(H,13,14)
InChIKeyIUFDNCIUVDQAGI-UHFFFAOYSA-N
XLogP-1.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid (CID 106470016) is 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid is O=C(O)C1(CC(O)CO)COCCC1=O.
What is the InChIKey of 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid?
The InChIKey is IUFDNCIUVDQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c10-4-6(11)3-9(8(13)14)5-15-2-1-7(9)12/h6,10-11H,1-5H2,(H,13,14).
What are the key properties of 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid?
3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of -1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).