1,2,4,5-tetrakis-decoxybenzene

C46H86O4 — CID 10556791

IUPAC1,2,4,5-tetrakis-decoxybenzene
SMILESCCCCCCCCCCOc1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc1OCCCCCCCCCC
InChIInChI=1S/C46H86O4/c1-5-9-13-17-21-25-29-33-37-47-43-41-45(49-39-35-31-27-23-19-15-11-7-3)46(50-40-36-32-28-24-20-16-12-8-4)42-44(43)48-38-34-30-26-22-18-14-10-6-2/h41-42H,5-40H2,1-4H3
InChIKeyJBYFAEIVENNXDC-UHFFFAOYSA-N
MW703.19 g/mol
LogP15.76
Rot. Bonds40

About 1,2,4,5-tetrakis-decoxybenzene

1,2,4,5-tetrakis-decoxybenzene (PubChem CID 10556791) has the molecular formula C46H86O4 and a molecular weight of 703.19 g/mol. Its IUPAC name is 1,2,4,5-tetrakis-decoxybenzene.

Molecular Properties

Compound Name1,2,4,5-tetrakis-decoxybenzene
PubChem CID10556791
Molecular FormulaC46H86O4
Molecular Weight703.19 g/mol
Exact Mass702.65
IUPAC Name1,2,4,5-tetrakis-decoxybenzene
SMILESCCCCCCCCCCOc1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc1OCCCCCCCCCC
InChIInChI=1S/C46H86O4/c1-5-9-13-17-21-25-29-33-37-47-43-41-45(49-39-35-31-27-23-19-15-11-7-3)46(50-40-36-32-28-24-20-16-12-8-4)42-44(43)48-38-34-30-26-22-18-14-10-6-2/h41-42H,5-40H2,1-4H3
InChIKeyJBYFAEIVENNXDC-UHFFFAOYSA-N
XLogP15.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrakis-decoxybenzene?
The IUPAC name of 1,2,4,5-tetrakis-decoxybenzene (CID 10556791) is 1,2,4,5-tetrakis-decoxybenzene.
What is the SMILES notation for 1,2,4,5-tetrakis-decoxybenzene?
The canonical SMILES for 1,2,4,5-tetrakis-decoxybenzene is CCCCCCCCCCOc1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc1OCCCCCCCCCC.
What is the InChIKey of 1,2,4,5-tetrakis-decoxybenzene?
The InChIKey is JBYFAEIVENNXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O4/c1-5-9-13-17-21-25-29-33-37-47-43-41-45(49-39-35-31-27-23-19-15-11-7-3)46(50-40-36-32-28-24-20-16-12-8-4)42-44(43)48-38-34-30-26-22-18-14-10-6-2/h41-42H,5-40H2,1-4H3.
What are the key properties of 1,2,4,5-tetrakis-decoxybenzene?
1,2,4,5-tetrakis-decoxybenzene has a molecular weight of 703.19 g/mol, XLogP of 15.76, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrakis-decoxybenzene is sourced from PubChem (CID 10556791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).