7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne

C12H19BrO2 — CID 14020267

IUPAC7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne
SMILESCCOC(CBr)OCC#CCC=C(C)C
InChIInChI=1S/C12H19BrO2/c1-4-14-12(10-13)15-9-7-5-6-8-11(2)3/h8,12H,4,6,9-10H2,1-3H3
InChIKeyMFMWIXDKKHAXCD-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.12
Rot. Bonds6

About 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne

7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne (PubChem CID 14020267) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne.

Molecular Properties

Compound Name7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne
PubChem CID14020267
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne
SMILESCCOC(CBr)OCC#CCC=C(C)C
InChIInChI=1S/C12H19BrO2/c1-4-14-12(10-13)15-9-7-5-6-8-11(2)3/h8,12H,4,6,9-10H2,1-3H3
InChIKeyMFMWIXDKKHAXCD-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne?
The IUPAC name of 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne (CID 14020267) is 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne.
What is the SMILES notation for 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne?
The canonical SMILES for 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne is CCOC(CBr)OCC#CCC=C(C)C.
What is the InChIKey of 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne?
The InChIKey is MFMWIXDKKHAXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-4-14-12(10-13)15-9-7-5-6-8-11(2)3/h8,12H,4,6,9-10H2,1-3H3.
What are the key properties of 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne?
7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne has a molecular weight of 275.19 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromo-1-ethoxyethoxy)-2-methylhept-2-en-5-yne is sourced from PubChem (CID 14020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).