2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane

C15H27BrO — CID 102901466

IUPAC2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane
SMILESCC(Br)CC(C)(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H27BrO/c1-12(16)10-14(2,3)11-13-6-9-15(17-13)7-4-5-8-15/h12-13H,4-11H2,1-3H3
InChIKeyVYIPOJUNOLZJDF-UHFFFAOYSA-N
MW303.28 g/mol
LogP5.07
Rot. Bonds4

About 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane

2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane (PubChem CID 102901466) has the molecular formula C15H27BrO and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane
PubChem CID102901466
Molecular FormulaC15H27BrO
Molecular Weight303.28 g/mol
Exact Mass302.12
IUPAC Name2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane
SMILESCC(Br)CC(C)(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H27BrO/c1-12(16)10-14(2,3)11-13-6-9-15(17-13)7-4-5-8-15/h12-13H,4-11H2,1-3H3
InChIKeyVYIPOJUNOLZJDF-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.28
LogP ≤ 55.07
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-(3-chloro-2,2-dimethylpropyl)-1-oxaspiro[4.5]decane
CID 102902077
2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propane-1,3-diol
CID 102902443
2-[2-(1-bromoethyl)-3-methylbutyl]-1-oxaspiro[4.4]nonane
CID 102899958
2-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)propan-2-amine
CID 102896742
2-[2-(chloromethyl)-2-methylbut-3-enyl]-1-oxaspiro[4.5]decane
CID 102902372
2-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-oxaspiro[4.4]nonane
CID 102902573
2,3,3-trimethyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-amine
CID 102897716
2-ethyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-ol
CID 102902006
2-(3-bromopentyl)-1-oxaspiro[4.5]decane
CID 102899931
N-ethyl-2-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-amine
CID 102900369
3,3-dimethyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-amine
CID 102900494
1-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)propan-2-amine
CID 107859550

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane?
The IUPAC name of 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane (CID 102901466) is 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane.
What is the SMILES notation for 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane?
The canonical SMILES for 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane is CC(Br)CC(C)(C)CC1CCC2(CCCC2)O1.
What is the InChIKey of 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane?
The InChIKey is VYIPOJUNOLZJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO/c1-12(16)10-14(2,3)11-13-6-9-15(17-13)7-4-5-8-15/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane?
2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane has a molecular weight of 303.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,2-dimethylpentyl)-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 102901466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).