5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene

C12H19BrO3 — CID 141295514

IUPAC5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene
SMILESCCOC(COC1(Br)C=CC=CC1)OCC
InChIInChI=1S/C12H19BrO3/c1-3-14-11(15-4-2)10-16-12(13)8-6-5-7-9-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyKTAGCSMDYLFZFJ-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.01
Rot. Bonds7

About 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene

5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene (PubChem CID 141295514) has the molecular formula C12H19BrO3 and a molecular weight of 291.19 g/mol. Its IUPAC name is 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene
PubChem CID141295514
Molecular FormulaC12H19BrO3
Molecular Weight291.19 g/mol
Exact Mass290.05
IUPAC Name5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene
SMILESCCOC(COC1(Br)C=CC=CC1)OCC
InChIInChI=1S/C12H19BrO3/c1-3-14-11(15-4-2)10-16-12(13)8-6-5-7-9-12/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyKTAGCSMDYLFZFJ-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 11806497
2-Bromo-5,5,6,6-tetrakis(1-fluoroethoxy)cyclohexa-1,3-diene
CID 70586281
4-[(1-Bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane
CID 154437871
rac-(3aR,7aS)-5-bromo-2,2-dimethyl-3a,7a-dihydrobenzo[d][1,3]dioxole
CID 121233012
4-Bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14756300
(3aR,7aR)-4-bromo-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 14756301
5-(1-Bromoethoxy)-5-methoxycyclohexa-1,3-diene
CID 66625790
2-Bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene
CID 89021995
5,5,6,6-Tetraethoxycyclohexa-1,3-diene
CID 140371469
5-Bromo-6-(methoxymethoxy)-5-methylcyclohexa-1,3-diene
CID 141243473
1-Bromo-2-(dimethoxymethyl)cyclohexa-1,3-diene
CID 142473612
2-(3-Bromocyclohexa-2,4-dien-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 156355452

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene (CID 141295514) is 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene is CCOC(COC1(Br)C=CC=CC1)OCC.
What is the InChIKey of 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene?
The InChIKey is KTAGCSMDYLFZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO3/c1-3-14-11(15-4-2)10-16-12(13)8-6-5-7-9-12/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene?
5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene has a molecular weight of 291.19 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-(2,2-diethoxyethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 141295514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).