4-bromo-3-[(1-methylcyclopentyl)methyl]oxane

C12H21BrO — CID 130578415

IUPAC4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
SMILESCC1(CC2COCCC2Br)CCCC1
InChIInChI=1S/C12H21BrO/c1-12(5-2-3-6-12)8-10-9-14-7-4-11(10)13/h10-11H,2-9H2,1H3
InChIKeyGNLXJCOOCNFWJO-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.76
Rot. Bonds2

About 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane

4-bromo-3-[(1-methylcyclopentyl)methyl]oxane (PubChem CID 130578415) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane.

Molecular Properties

Compound Name4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
PubChem CID130578415
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name4-bromo-3-[(1-methylcyclopentyl)methyl]oxane
SMILESCC1(CC2COCCC2Br)CCCC1
InChIInChI=1S/C12H21BrO/c1-12(5-2-3-6-12)8-10-9-14-7-4-11(10)13/h10-11H,2-9H2,1H3
InChIKeyGNLXJCOOCNFWJO-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Bromomethyl)-8-oxaspiro[4.5]decane
CID 130493985
2-Bromo-7-oxaspiro[4.5]decane
CID 165945279
9-Bromo-3-oxaspiro[5.5]undecane
CID 165998733
4-Bromo-3-[(2,2-difluorocyclopentyl)methyl]oxane
CID 130857151
4-(2-Bromoethyl)-4-pentyloxane
CID 10849128
4-(3-bromobutyl)tetrahydro-2H-pyran
CID 62385173
2-(7-Bromo-2,2-dimethylheptyl)oxane
CID 66616986
2-(5-Bromo-2,2-dimethylpentyl)oxane
CID 66617081
2-(6-Bromo-2,2-dimethylhexyl)oxane
CID 69790276
3-Bromo-5-(2,2-dimethylpropyl)oxane
CID 118901719
8-(1-Bromopropan-2-yl)-1-methyl-3-oxabicyclo[3.2.1]octane
CID 123370888
2-[2-(Bromomethyl)-2-methylpentyl]oxane
CID 140052027

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane?
The IUPAC name of 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane (CID 130578415) is 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane.
What is the SMILES notation for 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane?
The canonical SMILES for 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane is CC1(CC2COCCC2Br)CCCC1.
What is the InChIKey of 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane?
The InChIKey is GNLXJCOOCNFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-12(5-2-3-6-12)8-10-9-14-7-4-11(10)13/h10-11H,2-9H2,1H3.
What are the key properties of 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane?
4-bromo-3-[(1-methylcyclopentyl)methyl]oxane has a molecular weight of 261.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-methylcyclopentyl)methyl]oxane is sourced from PubChem (CID 130578415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).