(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene

C30H59BrO2 — CID 163205524

IUPAC(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
SMILESCCCCCCCCCOC(CCCCCCC/C=C\CCBr)OCCCCCCCCC
InChIInChI=1S/C30H59BrO2/c1-3-5-7-9-16-20-24-28-32-30(33-29-25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-31/h15,19,30H,3-14,16-18,20-29H2,1-2H3/b19-15-
InChIKeyOLGXQPCSSBLTAE-CYVLTUHYSA-N
MW531.70 g/mol
LogP10.92
Rot. Bonds28

About (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene

(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene (PubChem CID 163205524) has the molecular formula C30H59BrO2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene.

Molecular Properties

Compound Name(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
PubChem CID163205524
Molecular FormulaC30H59BrO2
Molecular Weight531.70 g/mol
Exact Mass530.37
IUPAC Name(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
SMILESCCCCCCCCCOC(CCCCCCC/C=C\CCBr)OCCCCCCCCC
InChIInChI=1S/C30H59BrO2/c1-3-5-7-9-16-20-24-28-32-30(33-29-25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-31/h15,19,30H,3-14,16-18,20-29H2,1-2H3/b19-15-
InChIKeyOLGXQPCSSBLTAE-CYVLTUHYSA-N
XLogP10.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 510.92
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863

Frequently Asked Questions

What is the IUPAC name of (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene?
The IUPAC name of (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene (CID 163205524) is (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene.
What is the SMILES notation for (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene?
The canonical SMILES for (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene is CCCCCCCCCOC(CCCCCCC/C=C\CCBr)OCCCCCCCCC.
What is the InChIKey of (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene?
The InChIKey is OLGXQPCSSBLTAE-CYVLTUHYSA-N. The full InChI is InChI=1S/C30H59BrO2/c1-3-5-7-9-16-20-24-28-32-30(33-29-25-21-17-10-8-6-4-2)26-22-18-14-12-11-13-15-19-23-27-31/h15,19,30H,3-14,16-18,20-29H2,1-2H3/b19-15-.
What are the key properties of (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene?
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene has a molecular weight of 531.70 g/mol, XLogP of 10.92, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene is sourced from PubChem (CID 163205524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).