1-(bromomethyl)-1-octan-2-yloxycyclopentane

C14H27BrO — CID 63476200

IUPAC1-(bromomethyl)-1-octan-2-yloxycyclopentane
SMILESCCCCCCC(C)OC1(CBr)CCCC1
InChIInChI=1S/C14H27BrO/c1-3-4-5-6-9-13(2)16-14(12-15)10-7-8-11-14/h13H,3-12H2,1-2H3
InChIKeyJJCUQSNVSGDADB-UHFFFAOYSA-N
MW291.27 g/mol
LogP5.07
Rot. Bonds8

About 1-(bromomethyl)-1-octan-2-yloxycyclopentane

1-(bromomethyl)-1-octan-2-yloxycyclopentane (PubChem CID 63476200) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(bromomethyl)-1-octan-2-yloxycyclopentane.

Molecular Properties

Compound Name1-(bromomethyl)-1-octan-2-yloxycyclopentane
PubChem CID63476200
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name1-(bromomethyl)-1-octan-2-yloxycyclopentane
SMILESCCCCCCC(C)OC1(CBr)CCCC1
InChIInChI=1S/C14H27BrO/c1-3-4-5-6-9-13(2)16-14(12-15)10-7-8-11-14/h13H,3-12H2,1-2H3
InChIKeyJJCUQSNVSGDADB-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.27
LogP ≤ 55.07
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'}

Analyze 1-(bromomethyl)-1-octan-2-yloxycyclopentane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-octan-2-yloxycyclopentane?
The IUPAC name of 1-(bromomethyl)-1-octan-2-yloxycyclopentane (CID 63476200) is 1-(bromomethyl)-1-octan-2-yloxycyclopentane.
What is the SMILES notation for 1-(bromomethyl)-1-octan-2-yloxycyclopentane?
The canonical SMILES for 1-(bromomethyl)-1-octan-2-yloxycyclopentane is CCCCCCC(C)OC1(CBr)CCCC1.
What is the InChIKey of 1-(bromomethyl)-1-octan-2-yloxycyclopentane?
The InChIKey is JJCUQSNVSGDADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-3-4-5-6-9-13(2)16-14(12-15)10-7-8-11-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-(bromomethyl)-1-octan-2-yloxycyclopentane?
1-(bromomethyl)-1-octan-2-yloxycyclopentane has a molecular weight of 291.27 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-octan-2-yloxycyclopentane is sourced from PubChem (CID 63476200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).