(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene

C13H25BrO — CID 22749808

IUPAC(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene
SMILESCCOC(C)(CC)CCC/C(C)=C/CBr
InChIInChI=1S/C13H25BrO/c1-5-13(4,15-6-2)10-7-8-12(3)9-11-14/h9H,5-8,10-11H2,1-4H3/b12-9+
InChIKeyDNQVBXIFXVQRRT-FMIVXFBMSA-N
MW277.25 g/mol
LogP4.70
Rot. Bonds8

About (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene

(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene (PubChem CID 22749808) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene
PubChem CID22749808
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene
SMILESCCOC(C)(CC)CCC/C(C)=C/CBr
InChIInChI=1S/C13H25BrO/c1-5-13(4,15-6-2)10-7-8-12(3)9-11-14/h9H,5-8,10-11H2,1-4H3/b12-9+
InChIKeyDNQVBXIFXVQRRT-FMIVXFBMSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.70
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-ethoxy-3,7-dimethylnon-2-ene?
The IUPAC name of (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene (CID 22749808) is (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene.
What is the SMILES notation for (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene?
The canonical SMILES for (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene is CCOC(C)(CC)CCC/C(C)=C/CBr.
What is the InChIKey of (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene?
The InChIKey is DNQVBXIFXVQRRT-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H25BrO/c1-5-13(4,15-6-2)10-7-8-12(3)9-11-14/h9H,5-8,10-11H2,1-4H3/b12-9+.
What are the key properties of (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene?
(E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene has a molecular weight of 277.25 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-7-ethoxy-3,7-dimethylnon-2-ene is sourced from PubChem (CID 22749808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).