2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol

C9H15BrO2 — CID 146589437

IUPAC2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol
SMILESCC1=CCC(Br)C(OCCO)C1
InChIInChI=1S/C9H15BrO2/c1-7-2-3-8(10)9(6-7)12-5-4-11/h2,8-9,11H,3-6H2,1H3
InChIKeyATYICLMHOPWUGH-UHFFFAOYSA-N
MW235.12 g/mol
LogP1.87
Rot. Bonds3

About 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol

2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol (PubChem CID 146589437) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol.

Molecular Properties

Compound Name2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol
PubChem CID146589437
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol
SMILESCC1=CCC(Br)C(OCCO)C1
InChIInChI=1S/C9H15BrO2/c1-7-2-3-8(10)9(6-7)12-5-4-11/h2,8-9,11H,3-6H2,1H3
InChIKeyATYICLMHOPWUGH-UHFFFAOYSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol?
The IUPAC name of 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol (CID 146589437) is 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol.
What is the SMILES notation for 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol?
The canonical SMILES for 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol is CC1=CCC(Br)C(OCCO)C1.
What is the InChIKey of 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol?
The InChIKey is ATYICLMHOPWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-7-2-3-8(10)9(6-7)12-5-4-11/h2,8-9,11H,3-6H2,1H3.
What are the key properties of 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol?
2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol has a molecular weight of 235.12 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-methylcyclohex-3-en-1-yl)oxyethanol is sourced from PubChem (CID 146589437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).