(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene

C12H23BrO2 — CID 134936613

IUPAC(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene
SMILESCCC/C=C/C(C)(C)OC(CBr)OCC
InChIInChI=1S/C12H23BrO2/c1-5-7-8-9-12(3,4)15-11(10-13)14-6-2/h8-9,11H,5-7,10H2,1-4H3/b9-8+
InChIKeySFHRXOJZVSVUGN-CMDGGOBGSA-N
MW279.22 g/mol
LogP3.90
Rot. Bonds8

About (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene

(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene (PubChem CID 134936613) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene.

Molecular Properties

Compound Name(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene
PubChem CID134936613
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene
SMILESCCC/C=C/C(C)(C)OC(CBr)OCC
InChIInChI=1S/C12H23BrO2/c1-5-7-8-9-12(3,4)15-11(10-13)14-6-2/h8-9,11H,5-7,10H2,1-4H3/b9-8+
InChIKeySFHRXOJZVSVUGN-CMDGGOBGSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene?
The IUPAC name of (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene (CID 134936613) is (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene.
What is the SMILES notation for (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene?
The canonical SMILES for (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene is CCC/C=C/C(C)(C)OC(CBr)OCC.
What is the InChIKey of (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene?
The InChIKey is SFHRXOJZVSVUGN-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-5-7-8-9-12(3,4)15-11(10-13)14-6-2/h8-9,11H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene?
(E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene has a molecular weight of 279.22 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-bromo-1-ethoxyethoxy)-2-methylhept-3-ene is sourced from PubChem (CID 134936613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).