acetaldehyde;1-butoxybutane;propanal

C13H28O3 — CID 174934477

IUPACacetaldehyde;1-butoxybutane;propanal
SMILESCC=O.CCC=O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-2-3-4;1-2-3/h3-8H2,1-2H3;3H,2H2,1H3;2H,1H3
InChIKeyQUCWOPCOOWUXTR-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.40
Rot. Bonds7

About acetaldehyde;1-butoxybutane;propanal

acetaldehyde;1-butoxybutane;propanal (PubChem CID 174934477) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is acetaldehyde;1-butoxybutane;propanal.

Molecular Properties

Compound Nameacetaldehyde;1-butoxybutane;propanal
PubChem CID174934477
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Nameacetaldehyde;1-butoxybutane;propanal
SMILESCC=O.CCC=O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-2-3-4;1-2-3/h3-8H2,1-2H3;3H,2H2,1H3;2H,1H3
InChIKeyQUCWOPCOOWUXTR-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetaldehyde;1-butoxybutane;propanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-butoxybutane;propanal?
The IUPAC name of acetaldehyde;1-butoxybutane;propanal (CID 174934477) is acetaldehyde;1-butoxybutane;propanal.
What is the SMILES notation for acetaldehyde;1-butoxybutane;propanal?
The canonical SMILES for acetaldehyde;1-butoxybutane;propanal is CC=O.CCC=O.CCCCOCCCC.
What is the InChIKey of acetaldehyde;1-butoxybutane;propanal?
The InChIKey is QUCWOPCOOWUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H6O.C2H4O/c1-3-5-7-9-8-6-4-2;1-2-3-4;1-2-3/h3-8H2,1-2H3;3H,2H2,1H3;2H,1H3.
What are the key properties of acetaldehyde;1-butoxybutane;propanal?
acetaldehyde;1-butoxybutane;propanal has a molecular weight of 232.36 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-butoxybutane;propanal is sourced from PubChem (CID 174934477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).