acetaldehyde;hydrate

C4H10O3 — CID 18177585

IUPACacetaldehyde;hydrate
SMILESCC=O.CC=O.O
InChIInChI=1S/2C2H4O.H2O/c2*1-2-3;/h2*2H,1H3;1H2
InChIKeyMIXHCXYDIYROLI-UHFFFAOYSA-N
MW106.12 g/mol
LogP-0.41
Rot. Bonds

About acetaldehyde;hydrate

acetaldehyde;hydrate (PubChem CID 18177585) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is acetaldehyde;hydrate.

Molecular Properties

Compound Nameacetaldehyde;hydrate
PubChem CID18177585
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Nameacetaldehyde;hydrate
SMILESCC=O.CC=O.O
InChIInChI=1S/2C2H4O.H2O/c2*1-2-3;/h2*2H,1H3;1H2
InChIKeyMIXHCXYDIYROLI-UHFFFAOYSA-N
XLogP-0.41
TPSA65.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;hydrate?
The IUPAC name of acetaldehyde;hydrate (CID 18177585) is acetaldehyde;hydrate.
What is the SMILES notation for acetaldehyde;hydrate?
The canonical SMILES for acetaldehyde;hydrate is CC=O.CC=O.O.
What is the InChIKey of acetaldehyde;hydrate?
The InChIKey is MIXHCXYDIYROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H4O.H2O/c2*1-2-3;/h2*2H,1H3;1H2.
What are the key properties of acetaldehyde;hydrate?
acetaldehyde;hydrate has a molecular weight of 106.12 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;hydrate is sourced from PubChem (CID 18177585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).