2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene

C12H21BrO2 — CID 11219635

IUPAC2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene
SMILESCCOC1=C(Br)C(OCC)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-5-14-9-7-12(3,4)8-10(11(9)13)15-6-2/h9H,5-8H2,1-4H3
InChIKeyGFBGMJGIHJVEHZ-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.85
Rot. Bonds4

About 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene

2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene (PubChem CID 11219635) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene.

Molecular Properties

Compound Name2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene
PubChem CID11219635
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene
SMILESCCOC1=C(Br)C(OCC)CC(C)(C)C1
InChIInChI=1S/C12H21BrO2/c1-5-14-9-7-12(3,4)8-10(11(9)13)15-6-2/h9H,5-8H2,1-4H3
InChIKeyGFBGMJGIHJVEHZ-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Diethoxy-5,5-dimethylcyclohexene
CID 10899609

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene?
The IUPAC name of 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene (CID 11219635) is 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene.
What is the SMILES notation for 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene?
The canonical SMILES for 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene is CCOC1=C(Br)C(OCC)CC(C)(C)C1.
What is the InChIKey of 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene?
The InChIKey is GFBGMJGIHJVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-5-14-9-7-12(3,4)8-10(11(9)13)15-6-2/h9H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene?
2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene has a molecular weight of 277.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-diethoxy-5,5-dimethylcyclohexene is sourced from PubChem (CID 11219635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).