1-(bromomethyl)-1-heptoxycyclopentane

C13H25BrO — CID 63475837

IUPAC1-(bromomethyl)-1-heptoxycyclopentane
SMILESCCCCCCCOC1(CBr)CCCC1
InChIInChI=1S/C13H25BrO/c1-2-3-4-5-8-11-15-13(12-14)9-6-7-10-13/h2-12H2,1H3
InChIKeyIKJOSDGAEBLOJW-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.68
Rot. Bonds8

About 1-(bromomethyl)-1-heptoxycyclopentane

1-(bromomethyl)-1-heptoxycyclopentane (PubChem CID 63475837) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(bromomethyl)-1-heptoxycyclopentane.

Molecular Properties

Compound Name1-(bromomethyl)-1-heptoxycyclopentane
PubChem CID63475837
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name1-(bromomethyl)-1-heptoxycyclopentane
SMILESCCCCCCCOC1(CBr)CCCC1
InChIInChI=1S/C13H25BrO/c1-2-3-4-5-8-11-15-13(12-14)9-6-7-10-13/h2-12H2,1H3
InChIKeyIKJOSDGAEBLOJW-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-heptoxycyclopentane?
The IUPAC name of 1-(bromomethyl)-1-heptoxycyclopentane (CID 63475837) is 1-(bromomethyl)-1-heptoxycyclopentane.
What is the SMILES notation for 1-(bromomethyl)-1-heptoxycyclopentane?
The canonical SMILES for 1-(bromomethyl)-1-heptoxycyclopentane is CCCCCCCOC1(CBr)CCCC1.
What is the InChIKey of 1-(bromomethyl)-1-heptoxycyclopentane?
The InChIKey is IKJOSDGAEBLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-2-3-4-5-8-11-15-13(12-14)9-6-7-10-13/h2-12H2,1H3.
What are the key properties of 1-(bromomethyl)-1-heptoxycyclopentane?
1-(bromomethyl)-1-heptoxycyclopentane has a molecular weight of 277.25 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-heptoxycyclopentane is sourced from PubChem (CID 63475837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).