7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene

C14H27BrO2 — CID 88752232

IUPAC7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene
SMILESCCCCOC(C)OC(CBr)CCC=C(C)C
InChIInChI=1S/C14H27BrO2/c1-5-6-10-16-13(4)17-14(11-15)9-7-8-12(2)3/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyTWEZWIJVWPDZTH-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.68
Rot. Bonds10

About 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene

7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene (PubChem CID 88752232) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene.

Molecular Properties

Compound Name7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene
PubChem CID88752232
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Name7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene
SMILESCCCCOC(C)OC(CBr)CCC=C(C)C
InChIInChI=1S/C14H27BrO2/c1-5-6-10-16-13(4)17-14(11-15)9-7-8-12(2)3/h8,13-14H,5-7,9-11H2,1-4H3
InChIKeyTWEZWIJVWPDZTH-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene?
The IUPAC name of 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene (CID 88752232) is 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene.
What is the SMILES notation for 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene?
The canonical SMILES for 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene is CCCCOC(C)OC(CBr)CCC=C(C)C.
What is the InChIKey of 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene?
The InChIKey is TWEZWIJVWPDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-5-6-10-16-13(4)17-14(11-15)9-7-8-12(2)3/h8,13-14H,5-7,9-11H2,1-4H3.
What are the key properties of 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene?
7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene has a molecular weight of 307.27 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(1-butoxyethoxy)-2-methylhept-2-ene is sourced from PubChem (CID 88752232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).