3,4,5-trihexoxybenzaldehyde

C25H42O4 — CID 15316903

IUPAC3,4,5-trihexoxybenzaldehyde
SMILESCCCCCCOc1cc(C=O)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C25H42O4/c1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyXYCUVMLGUDIETM-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.38
Rot. Bonds19

About 3,4,5-trihexoxybenzaldehyde

3,4,5-trihexoxybenzaldehyde (PubChem CID 15316903) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3,4,5-trihexoxybenzaldehyde.

Molecular Properties

Compound Name3,4,5-trihexoxybenzaldehyde
PubChem CID15316903
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name3,4,5-trihexoxybenzaldehyde
SMILESCCCCCCOc1cc(C=O)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C25H42O4/c1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyXYCUVMLGUDIETM-UHFFFAOYSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.38
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'}

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Related Compounds

8-(5-formyl-2,3-dioctoxyphenoxy)octanehydrazide
CID 173199656
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
3,5-didodecoxybenzaldehyde
CID 23127431
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihexoxybenzaldehyde?
The IUPAC name of 3,4,5-trihexoxybenzaldehyde (CID 15316903) is 3,4,5-trihexoxybenzaldehyde.
What is the SMILES notation for 3,4,5-trihexoxybenzaldehyde?
The canonical SMILES for 3,4,5-trihexoxybenzaldehyde is CCCCCCOc1cc(C=O)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 3,4,5-trihexoxybenzaldehyde?
The InChIKey is XYCUVMLGUDIETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3/h19-21H,4-18H2,1-3H3.
What are the key properties of 3,4,5-trihexoxybenzaldehyde?
3,4,5-trihexoxybenzaldehyde has a molecular weight of 406.61 g/mol, XLogP of 7.38, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihexoxybenzaldehyde is sourced from PubChem (CID 15316903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).