2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane

C17H29BrO — CID 102902155

IUPAC2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
SMILESBrCC1(CC2CCC3(CCCCC3)O2)CCCCC1
InChIInChI=1S/C17H29BrO/c18-14-16(8-3-1-4-9-16)13-15-7-12-17(19-15)10-5-2-6-11-17/h15H,1-14H2
InChIKeyLTISRAXHGWPMOA-UHFFFAOYSA-N
MW329.32 g/mol
LogP5.60
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane

2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane (PubChem CID 102902155) has the molecular formula C17H29BrO and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
PubChem CID102902155
Molecular FormulaC17H29BrO
Molecular Weight329.32 g/mol
Exact Mass328.14
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
SMILESBrCC1(CC2CCC3(CCCCC3)O2)CCCCC1
InChIInChI=1S/C17H29BrO/c18-14-16(8-3-1-4-9-16)13-15-7-12-17(19-15)10-5-2-6-11-17/h15H,1-14H2
InChIKeyLTISRAXHGWPMOA-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.32
LogP ≤ 55.60
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

3-(Bromomethyl)-2-oxaspiro(4.5)decane
CID 86015011
1-Bromo-3-(bromomethyl)-2-oxaspiro[4.5]decane
CID 11723010
2-(Bromomethyl)-1-oxaspiro[4.5]decane
CID 14560570
4-(8-Bromooctoxy)-1,1-dimethylcyclohexane
CID 141315098
1-(Bromomethyl)-1-[(2-ethylcyclohexyl)oxymethyl]cyclohexane
CID 65001842
1-(Bromomethyl)-1-[(3-ethylcyclohexyl)oxymethyl]cyclohexane
CID 65001900
1-(Bromomethyl)-1-(octan-2-yloxymethyl)cyclohexane
CID 65002350
1-(Bromomethyl)-1-(cyclohexyloxymethyl)cyclohexane
CID 65002498
1-(Bromomethyl)-1-(cyclopentyloxymethyl)cyclohexane
CID 65002499
2-[[1-(Bromomethyl)-4-butylcyclohexyl]methyl]oxolane
CID 66047760
2-[[1-(Bromomethyl)-4-tert-butylcyclohexyl]methyl]oxolane
CID 66047824
2-[3-(Bromomethyl)-3-ethylpentyl]oxolane
CID 66047842

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane (CID 102902155) is 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane is BrCC1(CC2CCC3(CCCCC3)O2)CCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane?
The InChIKey is LTISRAXHGWPMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrO/c18-14-16(8-3-1-4-9-16)13-15-7-12-17(19-15)10-5-2-6-11-17/h15H,1-14H2.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane?
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane has a molecular weight of 329.32 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane is sourced from PubChem (CID 102902155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).