(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene

C7H11BrO2 — CID 15325047

IUPAC(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene
SMILESCOC(/C=C/C=C/Br)OC
InChIInChI=1S/C7H11BrO2/c1-9-7(10-2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+
InChIKeyZONCBQXAGFWCLB-GGWOSOGESA-N
MW207.07 g/mol
LogP2.07
Rot. Bonds4

About (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene

(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene (PubChem CID 15325047) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene
PubChem CID15325047
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene
SMILESCOC(/C=C/C=C/Br)OC
InChIInChI=1S/C7H11BrO2/c1-9-7(10-2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+
InChIKeyZONCBQXAGFWCLB-GGWOSOGESA-N
XLogP2.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.07
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

2-(Bromomethyl)-4,7-dihydro-2H-1,3-dioxepine
CID 10420115
(E)-4-bromo-1,1-dimethoxybut-2-ene
CID 11241001
2-(2-Bromoethoxy)-2H-pyran
CID 18456381
1,1-Dimethoxyhexa-2,4-diene
CID 57153125
(e,e)-Sorbaldehyde dimethylacetal
CID 11126374
(3e)-5,5-Dimethoxy-1,3-pentadiene
CID 12405374
(E)-1-bromo-3,3-diethoxyprop-1-ene
CID 13513773
3-[(1R)-2-bromo-1-ethoxyethoxy]prop-1-ene
CID 139266085
(1Z,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene
CID 10608390
(1E,3E,5Z)-1-bromo-7,7-diethoxyhepta-1,3,5-triene
CID 11402739
(E)-4-bromo-1,1-dimethoxy-3-methylbut-2-ene
CID 10899837
(E)-1-bromo-4-(methoxymethoxy)but-2-ene
CID 12136847

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene?
The IUPAC name of (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene (CID 15325047) is (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene.
What is the SMILES notation for (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene?
The canonical SMILES for (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene is COC(/C=C/C=C/Br)OC.
What is the InChIKey of (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene?
The InChIKey is ZONCBQXAGFWCLB-GGWOSOGESA-N. The full InChI is InChI=1S/C7H11BrO2/c1-9-7(10-2)5-3-4-6-8/h3-7H,1-2H3/b5-3+,6-4+.
What are the key properties of (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene?
(1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene has a molecular weight of 207.07 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-bromo-5,5-dimethoxypenta-1,3-diene is sourced from PubChem (CID 15325047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).