(E)-6-bromo-1,1-dipropoxyhex-2-ene

C12H23BrO2 — CID 146574519

IUPAC(E)-6-bromo-1,1-dipropoxyhex-2-ene
SMILESCCCOC(/C=C/CCCBr)OCCC
InChIInChI=1S/C12H23BrO2/c1-3-10-14-12(15-11-4-2)8-6-5-7-9-13/h6,8,12H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyMGQHBCUYYHUIGP-SOFGYWHQSA-N
MW279.22 g/mol
LogP3.90
Rot. Bonds10

About (E)-6-bromo-1,1-dipropoxyhex-2-ene

(E)-6-bromo-1,1-dipropoxyhex-2-ene (PubChem CID 146574519) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is (E)-6-bromo-1,1-dipropoxyhex-2-ene.

Molecular Properties

Compound Name(E)-6-bromo-1,1-dipropoxyhex-2-ene
PubChem CID146574519
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name(E)-6-bromo-1,1-dipropoxyhex-2-ene
SMILESCCCOC(/C=C/CCCBr)OCCC
InChIInChI=1S/C12H23BrO2/c1-3-10-14-12(15-11-4-2)8-6-5-7-9-13/h6,8,12H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyMGQHBCUYYHUIGP-SOFGYWHQSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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': '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 (E)-6-bromo-1,1-dipropoxyhex-2-ene?
The IUPAC name of (E)-6-bromo-1,1-dipropoxyhex-2-ene (CID 146574519) is (E)-6-bromo-1,1-dipropoxyhex-2-ene.
What is the SMILES notation for (E)-6-bromo-1,1-dipropoxyhex-2-ene?
The canonical SMILES for (E)-6-bromo-1,1-dipropoxyhex-2-ene is CCCOC(/C=C/CCCBr)OCCC.
What is the InChIKey of (E)-6-bromo-1,1-dipropoxyhex-2-ene?
The InChIKey is MGQHBCUYYHUIGP-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-3-10-14-12(15-11-4-2)8-6-5-7-9-13/h6,8,12H,3-5,7,9-11H2,1-2H3/b8-6+.
What are the key properties of (E)-6-bromo-1,1-dipropoxyhex-2-ene?
(E)-6-bromo-1,1-dipropoxyhex-2-ene has a molecular weight of 279.22 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-bromo-1,1-dipropoxyhex-2-ene is sourced from PubChem (CID 146574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).