5-bromo-2,5-dioctoxycyclohexa-1,3-diene

C22H39BrO2 — CID 141297757

IUPAC5-bromo-2,5-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CCC(Br)(OCCCCCCCC)C=C1
InChIInChI=1S/C22H39BrO2/c1-3-5-7-9-11-13-19-24-21-15-17-22(23,18-16-21)25-20-14-12-10-8-6-4-2/h15-17H,3-14,18-20H2,1-2H3
InChIKeyOWBZDBDITMPVMH-UHFFFAOYSA-N
MW415.46 g/mol
LogP7.68
Rot. Bonds16

About 5-bromo-2,5-dioctoxycyclohexa-1,3-diene

5-bromo-2,5-dioctoxycyclohexa-1,3-diene (PubChem CID 141297757) has the molecular formula C22H39BrO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 5-bromo-2,5-dioctoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-2,5-dioctoxycyclohexa-1,3-diene
PubChem CID141297757
Molecular FormulaC22H39BrO2
Molecular Weight415.46 g/mol
Exact Mass414.21
IUPAC Name5-bromo-2,5-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CCC(Br)(OCCCCCCCC)C=C1
InChIInChI=1S/C22H39BrO2/c1-3-5-7-9-11-13-19-24-21-15-17-22(23,18-16-21)25-20-14-12-10-8-6-4-2/h15-17H,3-14,18-20H2,1-2H3
InChIKeyOWBZDBDITMPVMH-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 57.68
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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Related Compounds

6-Bromo-6-fluoro-2-octoxycyclohexa-1,3-diene
CID 154424572
2-Dodecoxycyclohexa-1,3-diene
CID 18957583
2,5-Dibromo-5,6-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
CID 53845421
6-tetradecyl-2H-pyran
CID 54437422
(1-Bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid
CID 67711810
(6-Bromo-3,6-dihexoxycyclohexa-2,4-dien-1-yl)boronic acid
CID 67841108
1-Ethenyl-3,6-dioctoxycyclohexa-1,3-diene
CID 90767938
11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol
CID 123633126
[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane
CID 142978742
(E)-5-[[(3E,5E)-5-bromoocta-1,3,5,7-tetraen-4-yl]oxymethyl]dodec-4-ene
CID 156337064
2,5-Dibromo-3,6-dihexoxycyclohexa-1,3-diene
CID 173083977
2,5-Dibromo-3,6-dioctoxycyclohexa-1,3-diene
CID 173084277

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,5-dioctoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-2,5-dioctoxycyclohexa-1,3-diene (CID 141297757) is 5-bromo-2,5-dioctoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-2,5-dioctoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-2,5-dioctoxycyclohexa-1,3-diene is CCCCCCCCOC1=CCC(Br)(OCCCCCCCC)C=C1.
What is the InChIKey of 5-bromo-2,5-dioctoxycyclohexa-1,3-diene?
The InChIKey is OWBZDBDITMPVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BrO2/c1-3-5-7-9-11-13-19-24-21-15-17-22(23,18-16-21)25-20-14-12-10-8-6-4-2/h15-17H,3-14,18-20H2,1-2H3.
What are the key properties of 5-bromo-2,5-dioctoxycyclohexa-1,3-diene?
5-bromo-2,5-dioctoxycyclohexa-1,3-diene has a molecular weight of 415.46 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,5-dioctoxycyclohexa-1,3-diene is sourced from PubChem (CID 141297757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).