5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene

C14H22BrClO — CID 123598249

IUPAC5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene
SMILESCCC(CCl)=C(Br)C=CC(C)OCC=C(C)C
InChIInChI=1S/C14H22BrClO/c1-5-13(10-16)14(15)7-6-12(4)17-9-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3
InChIKeyKJIIBDUDCQEJRZ-UHFFFAOYSA-N
MW321.69 g/mol
LogP5.21
Rot. Bonds7

About 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene

5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene (PubChem CID 123598249) has the molecular formula C14H22BrClO and a molecular weight of 321.69 g/mol. Its IUPAC name is 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene.

Molecular Properties

Compound Name5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene
PubChem CID123598249
Molecular FormulaC14H22BrClO
Molecular Weight321.69 g/mol
Exact Mass320.05
IUPAC Name5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene
SMILESCCC(CCl)=C(Br)C=CC(C)OCC=C(C)C
InChIInChI=1S/C14H22BrClO/c1-5-13(10-16)14(15)7-6-12(4)17-9-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3
InChIKeyKJIIBDUDCQEJRZ-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.69
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-yn-2-yloxy-3-methylbut-2-ene
CID 101097437
3-(3-methylbut-2-enoxy)pent-1-ene
CID 175435022
[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate
CID 101459445
butane-1,1-diol;3-methyl-1-(3-methylbut-2-enoxy)but-2-ene
CID 174481809
1-O-(3-methylbut-2-enyl) 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91701339
1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
CID 14358530
(Z)-2-bromo-1,4-dichlorobut-2-ene
CID 10910617
(2Z,4Z,6E)-2,6-dibromo-3-(diethoxymethyl)-7-methylnona-2,4,6-triene
CID 142115565
[2-bromo-2,2-difluoro-1-(3-methylbut-2-enoxy)ethoxy]-trimethylsilane
CID 10567471
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
2,5-dimethylhept-2-ene;ethane
CID 144650208
3-methylbut-2-enoxyphosphane
CID 122609707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene?
The IUPAC name of 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene (CID 123598249) is 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene.
What is the SMILES notation for 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene?
The canonical SMILES for 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene is CCC(CCl)=C(Br)C=CC(C)OCC=C(C)C.
What is the InChIKey of 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene?
The InChIKey is KJIIBDUDCQEJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClO/c1-5-13(10-16)14(15)7-6-12(4)17-9-8-11(2)3/h6-8,12H,5,9-10H2,1-4H3.
What are the key properties of 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene?
5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene has a molecular weight of 321.69 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(chloromethyl)-2-(3-methylbut-2-enoxy)octa-3,5-diene is sourced from PubChem (CID 123598249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).