propanedioic acid;hydrate

C3H6O5 — CID 87370726

IUPACpropanedioic acid;hydrate
SMILESO.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.H2O/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);1H2
InChIKeySGPVHWVNCXAMID-UHFFFAOYSA-N
MW122.08 g/mol
LogP-1.28
Rot. Bonds2

About propanedioic acid;hydrate

propanedioic acid;hydrate (PubChem CID 87370726) has the molecular formula C3H6O5 and a molecular weight of 122.08 g/mol. Its IUPAC name is propanedioic acid;hydrate.

Molecular Properties

Compound Namepropanedioic acid;hydrate
PubChem CID87370726
Molecular FormulaC3H6O5
Molecular Weight122.08 g/mol
Exact Mass122.02
IUPAC Namepropanedioic acid;hydrate
SMILESO.O=C(O)CC(=O)O
InChIInChI=1S/C3H4O4.H2O/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);1H2
InChIKeySGPVHWVNCXAMID-UHFFFAOYSA-N
XLogP-1.28
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 propanedioic acid;hydrate?
The IUPAC name of propanedioic acid;hydrate (CID 87370726) is propanedioic acid;hydrate.
What is the SMILES notation for propanedioic acid;hydrate?
The canonical SMILES for propanedioic acid;hydrate is O.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;hydrate?
The InChIKey is SGPVHWVNCXAMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.H2O/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);1H2.
What are the key properties of propanedioic acid;hydrate?
propanedioic acid;hydrate has a molecular weight of 122.08 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;hydrate is sourced from PubChem (CID 87370726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).