2,2,2-trihexoxyacetaldehyde

C20H40O4 — CID 88826510

IUPAC2,2,2-trihexoxyacetaldehyde
SMILESCCCCCCOC(C=O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C20H40O4/c1-4-7-10-13-16-22-20(19-21,23-17-14-11-8-5-2)24-18-15-12-9-6-3/h19H,4-18H2,1-3H3
InChIKeyCLNHPQSQJXCNDH-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.63
Rot. Bonds19

About 2,2,2-trihexoxyacetaldehyde

2,2,2-trihexoxyacetaldehyde (PubChem CID 88826510) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2,2,2-trihexoxyacetaldehyde.

Molecular Properties

Compound Name2,2,2-trihexoxyacetaldehyde
PubChem CID88826510
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name2,2,2-trihexoxyacetaldehyde
SMILESCCCCCCOC(C=O)(OCCCCCC)OCCCCCC
InChIInChI=1S/C20H40O4/c1-4-7-10-13-16-22-20(19-21,23-17-14-11-8-5-2)24-18-15-12-9-6-3/h19H,4-18H2,1-3H3
InChIKeyCLNHPQSQJXCNDH-UHFFFAOYSA-N
XLogP5.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;2-dodecoxypropan-2-ol
CID 87960511
1-(trichloromethoxy)hexane
CID 87956638
hexacosyl formate
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10-decoxy-10-nonylnonadecane
CID 150430521
1-(2-methylbutan-2-yloxy)tetradecane
CID 86191698
decyl formate;hydrochloride
CID 174405844
lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
CID 162323226
CID 162323226
2,2-di(tetradecoxy)propylideneazanium bromide
CID 157322618
2-butoxy-2-ethoxypropanal
CID 15353858
2,2-didecoxypropanoic acid
CID 101272673
2-hexoxy-2-methylpropanoic acid
CID 114989010

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trihexoxyacetaldehyde?
The IUPAC name of 2,2,2-trihexoxyacetaldehyde (CID 88826510) is 2,2,2-trihexoxyacetaldehyde.
What is the SMILES notation for 2,2,2-trihexoxyacetaldehyde?
The canonical SMILES for 2,2,2-trihexoxyacetaldehyde is CCCCCCOC(C=O)(OCCCCCC)OCCCCCC.
What is the InChIKey of 2,2,2-trihexoxyacetaldehyde?
The InChIKey is CLNHPQSQJXCNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-4-7-10-13-16-22-20(19-21,23-17-14-11-8-5-2)24-18-15-12-9-6-3/h19H,4-18H2,1-3H3.
What are the key properties of 2,2,2-trihexoxyacetaldehyde?
2,2,2-trihexoxyacetaldehyde has a molecular weight of 344.54 g/mol, XLogP of 5.63, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trihexoxyacetaldehyde is sourced from PubChem (CID 88826510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).