5-ethenyl-1,2,3-trihexoxybenzene

C26H44O3 — CID 132596911

IUPAC5-ethenyl-1,2,3-trihexoxybenzene
SMILESC=Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C26H44O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h8,21-22H,4-7,9-20H2,1-3H3
InChIKeyHMXVCXBGFDMIGY-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.21
Rot. Bonds19

About 5-ethenyl-1,2,3-trihexoxybenzene

5-ethenyl-1,2,3-trihexoxybenzene (PubChem CID 132596911) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5-ethenyl-1,2,3-trihexoxybenzene.

Molecular Properties

Compound Name5-ethenyl-1,2,3-trihexoxybenzene
PubChem CID132596911
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name5-ethenyl-1,2,3-trihexoxybenzene
SMILESC=Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1
InChIInChI=1S/C26H44O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h8,21-22H,4-7,9-20H2,1-3H3
InChIKeyHMXVCXBGFDMIGY-UHFFFAOYSA-N
XLogP8.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-1,2,3-tripropoxybenzene
CID 102253106
3,4,5-trihexoxybenzaldehyde
CID 15316903
5-ethenyl-2-[6-(4-ethenyl-2,6-dimethoxyphenoxy)hexoxy]-1,3-dimethoxybenzene
CID 86096018
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
CID 122223352
tris(prop-2-enyl)-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 88898595
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,2,3-trihexoxybenzene?
The IUPAC name of 5-ethenyl-1,2,3-trihexoxybenzene (CID 132596911) is 5-ethenyl-1,2,3-trihexoxybenzene.
What is the SMILES notation for 5-ethenyl-1,2,3-trihexoxybenzene?
The canonical SMILES for 5-ethenyl-1,2,3-trihexoxybenzene is C=Cc1cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c1.
What is the InChIKey of 5-ethenyl-1,2,3-trihexoxybenzene?
The InChIKey is HMXVCXBGFDMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-9-12-15-18-27-24-21-23(8-4)22-25(28-19-16-13-10-6-2)26(24)29-20-17-14-11-7-3/h8,21-22H,4-7,9-20H2,1-3H3.
What are the key properties of 5-ethenyl-1,2,3-trihexoxybenzene?
5-ethenyl-1,2,3-trihexoxybenzene has a molecular weight of 404.64 g/mol, XLogP of 8.21, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,2,3-trihexoxybenzene is sourced from PubChem (CID 132596911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).