(3-bromo-4-methoxybutyl)cyclohexane

C11H21BrO — CID 62318370

IUPAC(3-bromo-4-methoxybutyl)cyclohexane
SMILESCOCC(Br)CCC1CCCCC1
InChIInChI=1S/C11H21BrO/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyMWXPLGOWCXXCCR-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds5

About (3-bromo-4-methoxybutyl)cyclohexane

(3-bromo-4-methoxybutyl)cyclohexane (PubChem CID 62318370) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is (3-bromo-4-methoxybutyl)cyclohexane.

Molecular Properties

Compound Name(3-bromo-4-methoxybutyl)cyclohexane
PubChem CID62318370
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name(3-bromo-4-methoxybutyl)cyclohexane
SMILESCOCC(Br)CCC1CCCCC1
InChIInChI=1S/C11H21BrO/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3
InChIKeyMWXPLGOWCXXCCR-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxybutyl)cyclohexane?
The IUPAC name of (3-bromo-4-methoxybutyl)cyclohexane (CID 62318370) is (3-bromo-4-methoxybutyl)cyclohexane.
What is the SMILES notation for (3-bromo-4-methoxybutyl)cyclohexane?
The canonical SMILES for (3-bromo-4-methoxybutyl)cyclohexane is COCC(Br)CCC1CCCCC1.
What is the InChIKey of (3-bromo-4-methoxybutyl)cyclohexane?
The InChIKey is MWXPLGOWCXXCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h10-11H,2-9H2,1H3.
What are the key properties of (3-bromo-4-methoxybutyl)cyclohexane?
(3-bromo-4-methoxybutyl)cyclohexane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxybutyl)cyclohexane is sourced from PubChem (CID 62318370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).