9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane

C25H47BrO2 — CID 164551897

IUPAC9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
SMILESCC/C=C\CCCCOC(CCCCCCCCBr)OCCCC/C=C\CC
InChIInChI=1S/C25H47BrO2/c1-3-5-7-9-15-19-23-27-25(21-17-13-11-12-14-18-22-26)28-24-20-16-10-8-6-4-2/h5-8,25H,3-4,9-24H2,1-2H3/b7-5-,8-6-
InChIKeyPNPGASRJSZTLRC-SFECMWDFSA-N
MW459.55 g/mol
LogP8.74
Rot. Bonds22

About 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane

9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane (PubChem CID 164551897) has the molecular formula C25H47BrO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane.

Molecular Properties

Compound Name9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
PubChem CID164551897
Molecular FormulaC25H47BrO2
Molecular Weight459.55 g/mol
Exact Mass458.28
IUPAC Name9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
SMILESCC/C=C\CCCCOC(CCCCCCCCBr)OCCCC/C=C\CC
InChIInChI=1S/C25H47BrO2/c1-3-5-7-9-15-19-23-27-25(21-17-13-11-12-14-18-22-26)28-24-20-16-10-8-6-4-2/h5-8,25H,3-4,9-24H2,1-2H3/b7-5-,8-6-
InChIKeyPNPGASRJSZTLRC-SFECMWDFSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 58.74
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)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
CID 175943916
16,16-diethoxyhexadec-3-ene
CID 91492223
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
(E)-12-bromododec-3-ene
CID 20561604
(3E,5Z,9Z)-16,16-dioctoxyhexadeca-3,5,9-triene
CID 165377062
2-[8,8-bis[(Z)-oct-5-enoxy]octylamino]ethanol
CID 164551880
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane?
The IUPAC name of 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane (CID 164551897) is 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane.
What is the SMILES notation for 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane?
The canonical SMILES for 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane is CC/C=C\CCCCOC(CCCCCCCCBr)OCCCC/C=C\CC.
What is the InChIKey of 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane?
The InChIKey is PNPGASRJSZTLRC-SFECMWDFSA-N. The full InChI is InChI=1S/C25H47BrO2/c1-3-5-7-9-15-19-23-27-25(21-17-13-11-12-14-18-22-26)28-24-20-16-10-8-6-4-2/h5-8,25H,3-4,9-24H2,1-2H3/b7-5-,8-6-.
What are the key properties of 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane?
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane has a molecular weight of 459.55 g/mol, XLogP of 8.74, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane is sourced from PubChem (CID 164551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).