1,2,3,4,5-pentakis(2-ethylhexoxy)benzene

C46H86O5 — CID 90923356

IUPAC1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)c(OCC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C46H86O5/c1-11-21-26-37(16-6)32-47-42-31-43(48-33-38(17-7)27-22-12-2)45(50-35-40(19-9)29-24-14-4)46(51-36-41(20-10)30-25-15-5)44(42)49-34-39(18-8)28-23-13-3/h31,37-41H,11-30,32-36H2,1-10H3
InChIKeyVFPKCTPOBJMJMI-UHFFFAOYSA-N
MW719.19 g/mol
LogP14.66
Rot. Bonds35

About 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene

1,2,3,4,5-pentakis(2-ethylhexoxy)benzene (PubChem CID 90923356) has the molecular formula C46H86O5 and a molecular weight of 719.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
PubChem CID90923356
Molecular FormulaC46H86O5
Molecular Weight719.19 g/mol
Exact Mass718.65
IUPAC Name1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)c(OCC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C46H86O5/c1-11-21-26-37(16-6)32-47-42-31-43(48-33-38(17-7)27-22-12-2)45(50-35-40(19-9)29-24-14-4)46(51-36-41(20-10)30-25-15-5)44(42)49-34-39(18-8)28-23-13-3/h31,37-41H,11-30,32-36H2,1-10H3
InChIKeyVFPKCTPOBJMJMI-UHFFFAOYSA-N
XLogP14.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.19
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
9,10-bis(2-ethylhexoxy)-2,7-diiodo-3,6-dimethoxyphenanthrene
CID 91392165
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
[4-(2-ethylhexoxy)-3,5-dimethylphenyl]methanamine
CID 55191930
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
5-(chloromethyl)-2-(2-ethylhexoxy)-1,3-difluorobenzene
CID 79887959

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene (CID 90923356) is 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene is CCCCC(CC)COc1cc(OCC(CC)CCCC)c(OCC(CC)CCCC)c(OCC(CC)CCCC)c1OCC(CC)CCCC.
What is the InChIKey of 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene?
The InChIKey is VFPKCTPOBJMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O5/c1-11-21-26-37(16-6)32-47-42-31-43(48-33-38(17-7)27-22-12-2)45(50-35-40(19-9)29-24-14-4)46(51-36-41(20-10)30-25-15-5)44(42)49-34-39(18-8)28-23-13-3/h31,37-41H,11-30,32-36H2,1-10H3.
What are the key properties of 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene?
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene has a molecular weight of 719.19 g/mol, XLogP of 14.66, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentakis(2-ethylhexoxy)benzene is sourced from PubChem (CID 90923356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).