2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane

C13H23BrO — CID 130609946

IUPAC2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane
SMILESCC1(CC2(CBr)CCCCO2)CCCC1
InChIInChI=1S/C13H23BrO/c1-12(6-2-3-7-12)10-13(11-14)8-4-5-9-15-13/h2-11H2,1H3
InChIKeyHMIOMDIKNMPBDH-UHFFFAOYSA-N
MW275.23 g/mol
LogP4.29
Rot. Bonds3

About 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane

2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane (PubChem CID 130609946) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane.

Molecular Properties

Compound Name2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane
PubChem CID130609946
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane
SMILESCC1(CC2(CBr)CCCCO2)CCCC1
InChIInChI=1S/C13H23BrO/c1-12(6-2-3-7-12)10-13(11-14)8-4-5-9-15-13/h2-11H2,1H3
InChIKeyHMIOMDIKNMPBDH-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.29
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 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane?
The IUPAC name of 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane (CID 130609946) is 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane.
What is the SMILES notation for 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane?
The canonical SMILES for 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane is CC1(CC2(CBr)CCCCO2)CCCC1.
What is the InChIKey of 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane?
The InChIKey is HMIOMDIKNMPBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO/c1-12(6-2-3-7-12)10-13(11-14)8-4-5-9-15-13/h2-11H2,1H3.
What are the key properties of 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane?
2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane has a molecular weight of 275.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-[(1-methylcyclopentyl)methyl]oxane is sourced from PubChem (CID 130609946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).