butanal;dihydrate

C4H12O3 — CID 144519369

IUPACbutanal;dihydrate
SMILESCCCC=O.O.O
InChIInChI=1S/C4H8O.2H2O/c1-2-3-4-5;;/h4H,2-3H2,1H3;2*1H2
InChIKeyCSNWHCUPQIJBCJ-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.66
Rot. Bonds2

About butanal;dihydrate

butanal;dihydrate (PubChem CID 144519369) has the molecular formula C4H12O3 and a molecular weight of 108.14 g/mol. Its IUPAC name is butanal;dihydrate.

Molecular Properties

Compound Namebutanal;dihydrate
PubChem CID144519369
Molecular FormulaC4H12O3
Molecular Weight108.14 g/mol
Exact Mass108.08
IUPAC Namebutanal;dihydrate
SMILESCCCC=O.O.O
InChIInChI=1S/C4H8O.2H2O/c1-2-3-4-5;;/h4H,2-3H2,1H3;2*1H2
InChIKeyCSNWHCUPQIJBCJ-UHFFFAOYSA-N
XLogP-0.66
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butanal;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanal;hydrate;hydrofluoride
CID 174309554
butanal;propane
CID 142417026
alumane;butanal
CID 175259224
lithium;butanal;hydride
CID 172997577
magnesium;butanal;hydride
CID 173011823
butanal;carbon dioxide
CID 91446908
butanal;pentanedial
CID 87991120
butanal;propanal;propane
CID 88619046
butanal;trichloroalumane
CID 174957619
butanal;N,N-dibutylbutan-1-amine
CID 174791584
undecanal;hydrate
CID 154984235
neodymium;pentanal
CID 87838749

Frequently Asked Questions

What is the IUPAC name of butanal;dihydrate?
The IUPAC name of butanal;dihydrate (CID 144519369) is butanal;dihydrate.
What is the SMILES notation for butanal;dihydrate?
The canonical SMILES for butanal;dihydrate is CCCC=O.O.O.
What is the InChIKey of butanal;dihydrate?
The InChIKey is CSNWHCUPQIJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.2H2O/c1-2-3-4-5;;/h4H,2-3H2,1H3;2*1H2.
What are the key properties of butanal;dihydrate?
butanal;dihydrate has a molecular weight of 108.14 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;dihydrate is sourced from PubChem (CID 144519369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).