1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene

C14H27BrO — CID 54111056

IUPAC1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene
SMILESCCOC(CC)(CC)CCCC(C)=CCBr
InChIInChI=1S/C14H27BrO/c1-5-14(6-2,16-7-3)11-8-9-13(4)10-12-15/h10H,5-9,11-12H2,1-4H3
InChIKeyNHCJHCVVISYVEG-UHFFFAOYSA-N
MW291.27 g/mol
LogP5.09
Rot. Bonds9

About 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene

1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene (PubChem CID 54111056) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene.

Molecular Properties

Compound Name1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene
PubChem CID54111056
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene
SMILESCCOC(CC)(CC)CCCC(C)=CCBr
InChIInChI=1S/C14H27BrO/c1-5-14(6-2,16-7-3)11-8-9-13(4)10-12-15/h10H,5-9,11-12H2,1-4H3
InChIKeyNHCJHCVVISYVEG-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.27
LogP ≤ 55.09
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 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene?
The IUPAC name of 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene (CID 54111056) is 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene.
What is the SMILES notation for 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene?
The canonical SMILES for 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene is CCOC(CC)(CC)CCCC(C)=CCBr.
What is the InChIKey of 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene?
The InChIKey is NHCJHCVVISYVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-5-14(6-2,16-7-3)11-8-9-13(4)10-12-15/h10H,5-9,11-12H2,1-4H3.
What are the key properties of 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene?
1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene has a molecular weight of 291.27 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-ethoxy-7-ethyl-3-methylnon-2-ene is sourced from PubChem (CID 54111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).