6-oxooxane-3-carboxylic acid

C6H8O4 — CID 55303251

IUPAC6-oxooxane-3-carboxylic acid
SMILESO=C1CCC(C(=O)O)CO1
InChIInChI=1S/C6H8O4/c7-5-2-1-4(3-10-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyPULBBVPONDJSQL-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.02
Rot. Bonds1

About 6-oxooxane-3-carboxylic acid

6-oxooxane-3-carboxylic acid (PubChem CID 55303251) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 6-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name6-oxooxane-3-carboxylic acid
PubChem CID55303251
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name6-oxooxane-3-carboxylic acid
SMILESO=C1CCC(C(=O)O)CO1
InChIInChI=1S/C6H8O4/c7-5-2-1-4(3-10-5)6(8)9/h4H,1-3H2,(H,8,9)
InChIKeyPULBBVPONDJSQL-UHFFFAOYSA-N
XLogP0.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-2H-pyran-3-carboxylic Acid
CID 16767361
(S)-2-hydroxymethylglutarate
CID 25244921
Methyl oxane-3-carboxylate
CID 13082554
2-(4-Hydroxyoxan-4-yl)acetic acid
CID 62395817
Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid
CID 63015586
4,4-Difluorooxane-3-carboxylic acid
CID 83480607
3-Fluorooxane-3-carboxylic acid
CID 84020793
2-(Hydroxymethyl)pentanedioic acid
CID 10261389
ethyl 3,4,5,6-tetrahydro-2-oxo-2H-pyran-3-carboxylate
CID 10261551
3-(Methoxymethyl)oxane-3-carboxylic acid
CID 105793609
(2R)-2-(hydroxymethyl)pentanedioic acid
CID 24771783
(S)-2-(Hydroxymethyl)glutarate
CID 24771784

Frequently Asked Questions

What is the IUPAC name of 6-oxooxane-3-carboxylic acid?
The IUPAC name of 6-oxooxane-3-carboxylic acid (CID 55303251) is 6-oxooxane-3-carboxylic acid.
What is the SMILES notation for 6-oxooxane-3-carboxylic acid?
The canonical SMILES for 6-oxooxane-3-carboxylic acid is O=C1CCC(C(=O)O)CO1.
What is the InChIKey of 6-oxooxane-3-carboxylic acid?
The InChIKey is PULBBVPONDJSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c7-5-2-1-4(3-10-5)6(8)9/h4H,1-3H2,(H,8,9).
What are the key properties of 6-oxooxane-3-carboxylic acid?
6-oxooxane-3-carboxylic acid has a molecular weight of 144.13 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxooxane-3-carboxylic acid is sourced from PubChem (CID 55303251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).