acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane

C26H55NO4 — CID 168924738

IUPACacetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane
SMILESCC=O.CCC(C)OC.CCCCCCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C19H39NO2.C5H12O.C2H4O/c1-2-3-4-5-8-11-15-20(17-14-19-22)16-12-9-6-7-10-13-18-21;1-4-5(2)6-3;1-2-3/h18,22H,2-17,19H2,1H3;5H,4H2,1-3H3;2H,1H3
InChIKeyOHVYVJAIRNCBIJ-UHFFFAOYSA-N
MW445.73 g/mol
LogP6.21
Rot. Bonds20

About acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane

acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane (PubChem CID 168924738) has the molecular formula C26H55NO4 and a molecular weight of 445.73 g/mol. Its IUPAC name is acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane.

Molecular Properties

Compound Nameacetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane
PubChem CID168924738
Molecular FormulaC26H55NO4
Molecular Weight445.73 g/mol
Exact Mass445.41
IUPAC Nameacetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane
SMILESCC=O.CCC(C)OC.CCCCCCCCN(CCCO)CCCCCCCC=O
InChIInChI=1S/C19H39NO2.C5H12O.C2H4O/c1-2-3-4-5-8-11-15-20(17-14-19-22)16-12-9-6-7-10-13-18-21;1-4-5(2)6-3;1-2-3/h18,22H,2-17,19H2,1H3;5H,4H2,1-3H3;2H,1H3
InChIKeyOHVYVJAIRNCBIJ-UHFFFAOYSA-N
XLogP6.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane 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;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane?
The IUPAC name of acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane (CID 168924738) is acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane.
What is the SMILES notation for acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane?
The canonical SMILES for acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane is CC=O.CCC(C)OC.CCCCCCCCN(CCCO)CCCCCCCC=O.
What is the InChIKey of acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane?
The InChIKey is OHVYVJAIRNCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2.C5H12O.C2H4O/c1-2-3-4-5-8-11-15-20(17-14-19-22)16-12-9-6-7-10-13-18-21;1-4-5(2)6-3;1-2-3/h18,22H,2-17,19H2,1H3;5H,4H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane?
acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane has a molecular weight of 445.73 g/mol, XLogP of 6.21, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane is sourced from PubChem (CID 168924738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).