2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane

C13H21BrO2 — CID 559258

IUPAC2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane
SMILESCC1(C)CC(Br)=CC(OC2CCCCO2)C1
InChIInChI=1S/C13H21BrO2/c1-13(2)8-10(14)7-11(9-13)16-12-5-3-4-6-15-12/h7,11-12H,3-6,8-9H2,1-2H3
InChIKeyMNHRYEGEWQGIOQ-UHFFFAOYSA-N
MW289.21 g/mol
LogP4.00
Rot. Bonds2

About 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane

2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane (PubChem CID 559258) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane.

Molecular Properties

Compound Name2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane
PubChem CID559258
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane
SMILESCC1(C)CC(Br)=CC(OC2CCCCO2)C1
InChIInChI=1S/C13H21BrO2/c1-13(2)8-10(14)7-11(9-13)16-12-5-3-4-6-15-12/h7,11-12H,3-6,8-9H2,1-2H3
InChIKeyMNHRYEGEWQGIOQ-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane?
The IUPAC name of 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane (CID 559258) is 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane.
What is the SMILES notation for 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane?
The canonical SMILES for 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane is CC1(C)CC(Br)=CC(OC2CCCCO2)C1.
What is the InChIKey of 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane?
The InChIKey is MNHRYEGEWQGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-13(2)8-10(14)7-11(9-13)16-12-5-3-4-6-15-12/h7,11-12H,3-6,8-9H2,1-2H3.
What are the key properties of 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane?
2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane has a molecular weight of 289.21 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5,5-dimethylcyclohex-2-en-1-yl)oxyoxane is sourced from PubChem (CID 559258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).