carboxy 3,3-dihydroxypropanoate

C4H6O6 — CID 174506888

IUPACcarboxy 3,3-dihydroxypropanoate
SMILESO=C(O)OC(=O)CC(O)O
InChIInChI=1S/C4H6O6/c5-2(6)1-3(7)10-4(8)9/h2,5-6H,1H2,(H,8,9)
InChIKeySARBQDLUTOJSPE-UHFFFAOYSA-N
MW150.09 g/mol
LogP-1.09
Rot. Bonds2

About carboxy 3,3-dihydroxypropanoate

carboxy 3,3-dihydroxypropanoate (PubChem CID 174506888) has the molecular formula C4H6O6 and a molecular weight of 150.09 g/mol. Its IUPAC name is carboxy 3,3-dihydroxypropanoate.

Molecular Properties

Compound Namecarboxy 3,3-dihydroxypropanoate
PubChem CID174506888
Molecular FormulaC4H6O6
Molecular Weight150.09 g/mol
Exact Mass150.02
IUPAC Namecarboxy 3,3-dihydroxypropanoate
SMILESO=C(O)OC(=O)CC(O)O
InChIInChI=1S/C4H6O6/c5-2(6)1-3(7)10-4(8)9/h2,5-6H,1H2,(H,8,9)
InChIKeySARBQDLUTOJSPE-UHFFFAOYSA-N
XLogP-1.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.09
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;carboxy propanoate;hydride
CID 174329569
carboxy hydrogen carbonate;hydrochloride
CID 141485807
dicarboxy carbonate;2,3-dihydroxypropanal
CID 161413391
carboxy hydrogen carbonate;dichloromethane
CID 88783649
carboxy 4-carboxyoxy-2-hydroxy-4-iminobutanoate
CID 18517211
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicarboxy carbonate
CID 18671322
carboxy hydrogen carbonate;ethanol
CID 175149724
dicarboxy 2-methylidenebutanedioate
CID 88642276
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949

Frequently Asked Questions

What is the IUPAC name of carboxy 3,3-dihydroxypropanoate?
The IUPAC name of carboxy 3,3-dihydroxypropanoate (CID 174506888) is carboxy 3,3-dihydroxypropanoate.
What is the SMILES notation for carboxy 3,3-dihydroxypropanoate?
The canonical SMILES for carboxy 3,3-dihydroxypropanoate is O=C(O)OC(=O)CC(O)O.
What is the InChIKey of carboxy 3,3-dihydroxypropanoate?
The InChIKey is SARBQDLUTOJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6/c5-2(6)1-3(7)10-4(8)9/h2,5-6H,1H2,(H,8,9).
What are the key properties of carboxy 3,3-dihydroxypropanoate?
carboxy 3,3-dihydroxypropanoate has a molecular weight of 150.09 g/mol, XLogP of -1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 3,3-dihydroxypropanoate is sourced from PubChem (CID 174506888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).