oxaldehyde;trihydrate

C4H10O7 — CID 173057589

IUPACoxaldehyde;trihydrate
SMILESO.O.O.O=CC=O.O=CC=O
InChIInChI=1S/2C2H2O2.3H2O/c2*3-1-2-4;;;/h2*1-2H;3*1H2
InChIKeyADBQNVBHJYNZDN-UHFFFAOYSA-N
MW170.12 g/mol
LogP-3.71
Rot. Bonds2

About oxaldehyde;trihydrate

oxaldehyde;trihydrate (PubChem CID 173057589) has the molecular formula C4H10O7 and a molecular weight of 170.12 g/mol. Its IUPAC name is oxaldehyde;trihydrate.

Molecular Properties

Compound Nameoxaldehyde;trihydrate
PubChem CID173057589
Molecular FormulaC4H10O7
Molecular Weight170.12 g/mol
Exact Mass170.04
IUPAC Nameoxaldehyde;trihydrate
SMILESO.O.O.O=CC=O.O=CC=O
InChIInChI=1S/2C2H2O2.3H2O/c2*3-1-2-4;;;/h2*1-2H;3*1H2
InChIKeyADBQNVBHJYNZDN-UHFFFAOYSA-N
XLogP-3.71
TPSA162.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-3.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

λ2-plumbane;oxaldehyde
CID 173386831
CID 101053868
CID 101053868
bis(prop-2-enal);hydrate
CID 18686470
methanediimine;oxaldehyde
CID 175329130
CID 20524603
CID 20524603
methylsulfinylmethane;oxaldehyde
CID 22743546
butane;oxaldehyde
CID 87585246
but-2-enedial;copper
CID 174314977
ethanol;oxaldehyde
CID 87382899
oxaldehyde;2-oxopropanal
CID 22114514
methanol;prop-2-enal;hydrate
CID 88804900
cobalt(2+);diformate;hydrate
CID 172711133

Frequently Asked Questions

What is the IUPAC name of oxaldehyde;trihydrate?
The IUPAC name of oxaldehyde;trihydrate (CID 173057589) is oxaldehyde;trihydrate.
What is the SMILES notation for oxaldehyde;trihydrate?
The canonical SMILES for oxaldehyde;trihydrate is O.O.O.O=CC=O.O=CC=O.
What is the InChIKey of oxaldehyde;trihydrate?
The InChIKey is ADBQNVBHJYNZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H2O2.3H2O/c2*3-1-2-4;;;/h2*1-2H;3*1H2.
What are the key properties of oxaldehyde;trihydrate?
oxaldehyde;trihydrate has a molecular weight of 170.12 g/mol, XLogP of -3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehyde;trihydrate is sourced from PubChem (CID 173057589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).