2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane

C17H28Br2O — CID 102902573

IUPAC2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane
SMILESBrCC(CBr)(CC1CCC2(CCCC2)O1)C1CCCC1
InChIInChI=1S/C17H28Br2O/c18-12-16(13-19,14-5-1-2-6-14)11-15-7-10-17(20-15)8-3-4-9-17/h14-15H,1-13H2
InChIKeyCTYSLJKHOILDEV-UHFFFAOYSA-N
MW408.22 g/mol
LogP5.83
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane

2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane (PubChem CID 102902573) has the molecular formula C17H28Br2O and a molecular weight of 408.22 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane
PubChem CID102902573
Molecular FormulaC17H28Br2O
Molecular Weight408.22 g/mol
Exact Mass406.05
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane
SMILESBrCC(CBr)(CC1CCC2(CCCC2)O1)C1CCCC1
InChIInChI=1S/C17H28Br2O/c18-12-16(13-19,14-5-1-2-6-14)11-15-7-10-17(20-15)8-3-4-9-17/h14-15H,1-13H2
InChIKeyCTYSLJKHOILDEV-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propane-1,3-diol
CID 102902443
2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane
CID 102901466
2-(3-chloro-2,2-dimethylpropyl)-1-oxaspiro[4.5]decane
CID 102902077
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
1-oxaspiro[4.7]dodecan-2-ylmethanamine
CID 130583709
2-ethyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-ol
CID 102902006
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106489673
methyl 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoate
CID 106489501
2-[2-(chloromethyl)-2-methylbut-3-enyl]-1-oxaspiro[4.5]decane
CID 102902372
2-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102896742

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane (CID 102902573) is 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane is BrCC(CBr)(CC1CCC2(CCCC2)O1)C1CCCC1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane?
The InChIKey is CTYSLJKHOILDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Br2O/c18-12-16(13-19,14-5-1-2-6-14)11-15-7-10-17(20-15)8-3-4-9-17/h14-15H,1-13H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane?
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane has a molecular weight of 408.22 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102902573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).