2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene

C12H19BrO2 — CID 89021995

IUPAC2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene
SMILESCCOC(C)OC1C=C(C)C(Br)=C(C)C1
InChIInChI=1S/C12H19BrO2/c1-5-14-10(4)15-11-6-8(2)12(13)9(3)7-11/h6,10-11H,5,7H2,1-4H3
InChIKeyFZYPEUSCKXDDMW-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.77
Rot. Bonds4

About 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene

2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene (PubChem CID 89021995) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene
PubChem CID89021995
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene
SMILESCCOC(C)OC1C=C(C)C(Br)=C(C)C1
InChIInChI=1S/C12H19BrO2/c1-5-14-10(4)15-11-6-8(2)12(13)9(3)7-11/h6,10-11H,5,7H2,1-4H3
InChIKeyFZYPEUSCKXDDMW-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene (CID 89021995) is 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene is CCOC(C)OC1C=C(C)C(Br)=C(C)C1.
What is the InChIKey of 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene?
The InChIKey is FZYPEUSCKXDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-5-14-10(4)15-11-6-8(2)12(13)9(3)7-11/h6,10-11H,5,7H2,1-4H3.
What are the key properties of 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene?
2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene has a molecular weight of 275.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-ethoxyethoxy)-1,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 89021995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).