12-bromo-1-(heptoxymethoxy)dodec-3-ene

C20H39BrO2 — CID 172551604

IUPAC12-bromo-1-(heptoxymethoxy)dodec-3-ene
SMILESCCCCCCCOCOCCC=CCCCCCCCCBr
InChIInChI=1S/C20H39BrO2/c1-2-3-4-12-15-18-22-20-23-19-16-13-10-8-6-5-7-9-11-14-17-21/h10,13H,2-9,11-12,14-20H2,1H3
InChIKeyMKFOELGGDOUAHE-UHFFFAOYSA-N
MW391.43 g/mol
LogP7.02
Rot. Bonds19

About 12-bromo-1-(heptoxymethoxy)dodec-3-ene

12-bromo-1-(heptoxymethoxy)dodec-3-ene (PubChem CID 172551604) has the molecular formula C20H39BrO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 12-bromo-1-(heptoxymethoxy)dodec-3-ene.

Molecular Properties

Compound Name12-bromo-1-(heptoxymethoxy)dodec-3-ene
PubChem CID172551604
Molecular FormulaC20H39BrO2
Molecular Weight391.43 g/mol
Exact Mass390.21
IUPAC Name12-bromo-1-(heptoxymethoxy)dodec-3-ene
SMILESCCCCCCCOCOCCC=CCCCCCCCCBr
InChIInChI=1S/C20H39BrO2/c1-2-3-4-12-15-18-22-20-23-19-16-13-10-8-6-5-7-9-11-14-17-21/h10,13H,2-9,11-12,14-20H2,1H3
InChIKeyMKFOELGGDOUAHE-UHFFFAOYSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 57.02
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

14-bromo-1-(nonoxymethoxy)tetradec-3-ene
CID 163204951
10-bromo-1-(pentoxymethoxy)dec-3-ene
CID 163204735
14-bromo-1-(decoxymethoxy)tetradec-3-ene
CID 163204993
10-bromo-1-(hexoxymethoxy)dec-3-ene
CID 163204779
1-[[(E)-6-bromohex-3-enoxy]methoxy]decane
CID 163205155
14-iodo-1-(pentoxymethoxy)tetradec-3-ene
CID 163205149
10-iodo-1-(octoxymethoxy)dec-3-ene
CID 163205018
1-(decoxymethoxy)-12-iodododec-3-ene
CID 172551606
(Z)-1-bromotetradec-6-ene
CID 58641109
(E)-18-bromooctadec-6-ene
CID 10711567
10-bromo-1-(10-bromodec-3-enoxy)dec-3-ene
CID 91039228
(E)-1-bromoundec-5-ene
CID 13044969

Frequently Asked Questions

What is the IUPAC name of 12-bromo-1-(heptoxymethoxy)dodec-3-ene?
The IUPAC name of 12-bromo-1-(heptoxymethoxy)dodec-3-ene (CID 172551604) is 12-bromo-1-(heptoxymethoxy)dodec-3-ene.
What is the SMILES notation for 12-bromo-1-(heptoxymethoxy)dodec-3-ene?
The canonical SMILES for 12-bromo-1-(heptoxymethoxy)dodec-3-ene is CCCCCCCOCOCCC=CCCCCCCCCBr.
What is the InChIKey of 12-bromo-1-(heptoxymethoxy)dodec-3-ene?
The InChIKey is MKFOELGGDOUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39BrO2/c1-2-3-4-12-15-18-22-20-23-19-16-13-10-8-6-5-7-9-11-14-17-21/h10,13H,2-9,11-12,14-20H2,1H3.
What are the key properties of 12-bromo-1-(heptoxymethoxy)dodec-3-ene?
12-bromo-1-(heptoxymethoxy)dodec-3-ene has a molecular weight of 391.43 g/mol, XLogP of 7.02, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-1-(heptoxymethoxy)dodec-3-ene is sourced from PubChem (CID 172551604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).