1,2-dibromo-4,5-didecoxybenzene

C26H44Br2O2 — CID 71339465

IUPAC1,2-dibromo-4,5-didecoxybenzene
SMILESCCCCCCCCCCOc1cc(Br)c(Br)cc1OCCCCCCCCCC
InChIInChI=1S/C26H44Br2O2/c1-3-5-7-9-11-13-15-17-19-29-25-21-23(27)24(28)22-26(25)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyMFJMSWHTKHYFBS-UHFFFAOYSA-N
MW548.44 g/mol
LogP10.25
Rot. Bonds20

About 1,2-dibromo-4,5-didecoxybenzene

1,2-dibromo-4,5-didecoxybenzene (PubChem CID 71339465) has the molecular formula C26H44Br2O2 and a molecular weight of 548.44 g/mol. Its IUPAC name is 1,2-dibromo-4,5-didecoxybenzene.

Molecular Properties

Compound Name1,2-dibromo-4,5-didecoxybenzene
PubChem CID71339465
Molecular FormulaC26H44Br2O2
Molecular Weight548.44 g/mol
Exact Mass546.17
IUPAC Name1,2-dibromo-4,5-didecoxybenzene
SMILESCCCCCCCCCCOc1cc(Br)c(Br)cc1OCCCCCCCCCC
InChIInChI=1S/C26H44Br2O2/c1-3-5-7-9-11-13-15-17-19-29-25-21-23(27)24(28)22-26(25)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyMFJMSWHTKHYFBS-UHFFFAOYSA-N
XLogP10.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
1,2,4-tribromo-5-butoxybenzene
CID 101293487
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
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
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
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4,5-didecoxybenzene?
The IUPAC name of 1,2-dibromo-4,5-didecoxybenzene (CID 71339465) is 1,2-dibromo-4,5-didecoxybenzene.
What is the SMILES notation for 1,2-dibromo-4,5-didecoxybenzene?
The canonical SMILES for 1,2-dibromo-4,5-didecoxybenzene is CCCCCCCCCCOc1cc(Br)c(Br)cc1OCCCCCCCCCC.
What is the InChIKey of 1,2-dibromo-4,5-didecoxybenzene?
The InChIKey is MFJMSWHTKHYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44Br2O2/c1-3-5-7-9-11-13-15-17-19-29-25-21-23(27)24(28)22-26(25)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 1,2-dibromo-4,5-didecoxybenzene?
1,2-dibromo-4,5-didecoxybenzene has a molecular weight of 548.44 g/mol, XLogP of 10.25, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4,5-didecoxybenzene is sourced from PubChem (CID 71339465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).