5-ethyl-1,2,3-triheptoxybenzene

C29H52O3 — CID 66940139

IUPAC5-ethyl-1,2,3-triheptoxybenzene
SMILESCCCCCCCOc1cc(CC)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C29H52O3/c1-5-9-12-15-18-21-30-27-24-26(8-4)25-28(31-22-19-16-13-10-6-2)29(27)32-23-20-17-14-11-7-3/h24-25H,5-23H2,1-4H3
InChIKeyUVYHVRVEZZUKIN-UHFFFAOYSA-N
MW448.73 g/mol
LogP9.30
Rot. Bonds22

About 5-ethyl-1,2,3-triheptoxybenzene

5-ethyl-1,2,3-triheptoxybenzene (PubChem CID 66940139) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is 5-ethyl-1,2,3-triheptoxybenzene.

Molecular Properties

Compound Name5-ethyl-1,2,3-triheptoxybenzene
PubChem CID66940139
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name5-ethyl-1,2,3-triheptoxybenzene
SMILESCCCCCCCOc1cc(CC)cc(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C29H52O3/c1-5-9-12-15-18-21-30-27-24-26(8-4)25-28(31-22-19-16-13-10-6-2)29(27)32-23-20-17-14-11-7-3/h24-25H,5-23H2,1-4H3
InChIKeyUVYHVRVEZZUKIN-UHFFFAOYSA-N
XLogP9.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 59.30
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-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
1,2,3-tributoxy-5-butylbenzene
CID 91807962
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3-triheptoxybenzene?
The IUPAC name of 5-ethyl-1,2,3-triheptoxybenzene (CID 66940139) is 5-ethyl-1,2,3-triheptoxybenzene.
What is the SMILES notation for 5-ethyl-1,2,3-triheptoxybenzene?
The canonical SMILES for 5-ethyl-1,2,3-triheptoxybenzene is CCCCCCCOc1cc(CC)cc(OCCCCCCC)c1OCCCCCCC.
What is the InChIKey of 5-ethyl-1,2,3-triheptoxybenzene?
The InChIKey is UVYHVRVEZZUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3/c1-5-9-12-15-18-21-30-27-24-26(8-4)25-28(31-22-19-16-13-10-6-2)29(27)32-23-20-17-14-11-7-3/h24-25H,5-23H2,1-4H3.
What are the key properties of 5-ethyl-1,2,3-triheptoxybenzene?
5-ethyl-1,2,3-triheptoxybenzene has a molecular weight of 448.73 g/mol, XLogP of 9.30, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3-triheptoxybenzene is sourced from PubChem (CID 66940139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).