(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene

C11H21BrO — CID 13359124

IUPAC(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene
SMILESCOC(C)(C)CCC/C(C)=C/CBr
InChIInChI=1S/C11H21BrO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyXUOCDZOTHVIFBO-JXMROGBWSA-N
MW249.19 g/mol
LogP3.92
Rot. Bonds6

About (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene

(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene (PubChem CID 13359124) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene
PubChem CID13359124
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene
SMILESCOC(C)(C)CCC/C(C)=C/CBr
InChIInChI=1S/C11H21BrO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8-9H2,1-4H3/b10-7+
InChIKeyXUOCDZOTHVIFBO-JXMROGBWSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene?
The IUPAC name of (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene (CID 13359124) is (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene.
What is the SMILES notation for (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene?
The canonical SMILES for (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene is COC(C)(C)CCC/C(C)=C/CBr.
What is the InChIKey of (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene?
The InChIKey is XUOCDZOTHVIFBO-JXMROGBWSA-N. The full InChI is InChI=1S/C11H21BrO/c1-10(7-9-12)6-5-8-11(2,3)13-4/h7H,5-6,8-9H2,1-4H3/b10-7+.
What are the key properties of (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene?
(E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene has a molecular weight of 249.19 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-7-methoxy-3,7-dimethyloct-2-ene is sourced from PubChem (CID 13359124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).