(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene

C11H17BrO2 — CID 11402739

IUPAC(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene
SMILESCCOC(/C=C\C=C\C=C\Br)OCC
InChIInChI=1S/C11H17BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10-12/h5-11H,3-4H2,1-2H3/b6-5+,9-7-,10-8+
InChIKeyVZFVFYWCHFJFBU-YHDXSUECSA-N
MW261.16 g/mol
LogP3.41
Rot. Bonds7

About (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene

(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene (PubChem CID 11402739) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene
PubChem CID11402739
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene
SMILESCCOC(/C=C\C=C\C=C\Br)OCC
InChIInChI=1S/C11H17BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10-12/h5-11H,3-4H2,1-2H3/b6-5+,9-7-,10-8+
InChIKeyVZFVFYWCHFJFBU-YHDXSUECSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trans-2-Butenal diethyl acetal
CID 6278424
1,1-Diethoxy-2-butene
CID 99778
2,4-Hexadiene, 1,1-diethoxy-
CID 5369044
Propionaldehyde dicrotyl acetal
CID 6437580
Hexadien-1-al diethyl acetal
CID 161560
1,1-Bis(allyloxy)-2-bromo-2-butene
CID 5469951
2,4-Hexadiene, 1,1,6,6-tetraethoxy-
CID 6437313
2-(Bromomethyl)-4,7-dihydro-2H-1,3-dioxepine
CID 10420115
(E)-4-bromo-1,1-dimethoxybut-2-ene
CID 11241001
(E)-4-bromo-1,1-diethoxy-2-methyl-2-butene
CID 13046223
2-(2-Bromoethoxy)-2H-pyran
CID 18456381
CID 107486
CID 107486

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene?
The IUPAC name of (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene (CID 11402739) is (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene.
What is the SMILES notation for (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene?
The canonical SMILES for (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene is CCOC(/C=C\C=C\C=C\Br)OCC.
What is the InChIKey of (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene?
The InChIKey is VZFVFYWCHFJFBU-YHDXSUECSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10-12/h5-11H,3-4H2,1-2H3/b6-5+,9-7-,10-8+.
What are the key properties of (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene?
(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene has a molecular weight of 261.16 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene is sourced from PubChem (CID 11402739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).