5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene

C24H42Br2O2 — CID 19609450

IUPAC5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(C)(Br)C(Br)(OCCCCCCCC)C=C1C
InChIInChI=1S/C24H42Br2O2/c1-5-7-9-11-13-15-17-27-22-20-23(4,25)24(26,19-21(22)3)28-18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyUXGXZVWLPWHTMS-UHFFFAOYSA-N
MW522.41 g/mol
LogP8.83
Rot. Bonds16

About 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene

5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene (PubChem CID 19609450) has the molecular formula C24H42Br2O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
PubChem CID19609450
Molecular FormulaC24H42Br2O2
Molecular Weight522.41 g/mol
Exact Mass520.16
IUPAC Name5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(C)(Br)C(Br)(OCCCCCCCC)C=C1C
InChIInChI=1S/C24H42Br2O2/c1-5-7-9-11-13-15-17-27-22-20-23(4,25)24(26,19-21(22)3)28-18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyUXGXZVWLPWHTMS-UHFFFAOYSA-N
XLogP8.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene?
The IUPAC name of 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene (CID 19609450) is 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene?
The canonical SMILES for 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene is CCCCCCCCOC1=CC(C)(Br)C(Br)(OCCCCCCCC)C=C1C.
What is the InChIKey of 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene?
The InChIKey is UXGXZVWLPWHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42Br2O2/c1-5-7-9-11-13-15-17-27-22-20-23(4,25)24(26,19-21(22)3)28-18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene?
5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene has a molecular weight of 522.41 g/mol, XLogP of 8.83, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene is sourced from PubChem (CID 19609450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).