4-(1-bromobutyl)-8-oxaspiro[4.5]decane

C13H23BrO — CID 130493991

IUPAC4-(1-bromobutyl)-8-oxaspiro[4.5]decane
SMILESCCCC(Br)C1CCCC12CCOCC2
InChIInChI=1S/C13H23BrO/c1-2-4-12(14)11-5-3-6-13(11)7-9-15-10-8-13/h11-12H,2-10H2,1H3
InChIKeyLUWLXZDHPRTURK-UHFFFAOYSA-N
MW275.23 g/mol
LogP4.15
Rot. Bonds3

About 4-(1-bromobutyl)-8-oxaspiro[4.5]decane

4-(1-bromobutyl)-8-oxaspiro[4.5]decane (PubChem CID 130493991) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is 4-(1-bromobutyl)-8-oxaspiro[4.5]decane.

Molecular Properties

Compound Name4-(1-bromobutyl)-8-oxaspiro[4.5]decane
PubChem CID130493991
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name4-(1-bromobutyl)-8-oxaspiro[4.5]decane
SMILESCCCC(Br)C1CCCC12CCOCC2
InChIInChI=1S/C13H23BrO/c1-2-4-12(14)11-5-3-6-13(11)7-9-15-10-8-13/h11-12H,2-10H2,1H3
InChIKeyLUWLXZDHPRTURK-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.15
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-(1-bromobutyl)oxolane
CID 83051784
4-(1-bromobutyl)-1,1-dimethylcyclohexane
CID 83050942
8-oxaspiro[4.5]decan-4-ylmethanol
CID 126975254
7-propan-2-ylspiro[2.4]heptane
CID 154526076
4-methyl-3-(8-oxaspiro[4.5]decan-4-ylamino)pentan-1-ol
CID 114244648
2-spiro[3.4]octan-8-ylpropan-1-amine
CID 83905629
N-(3,3-dimethylbutan-2-yl)-8-oxaspiro[4.5]decan-4-amine
CID 114244596
2-methyl-2-pentan-2-yl-7-oxaspiro[3.5]nonan-3-ol
CID 137412965
3-oxaspiro[5.5]undecan-11-ylmethanamine
CID 83906798
3-oxaspiro[5.5]undecan-11-amine
CID 83905754
1-(2,2-dimethylcyclopentyl)-2-methylpentan-1-amine
CID 107893419
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(4R)-8-oxaspiro[4.5]decan-4-yl]urea
CID 124849042

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromobutyl)-8-oxaspiro[4.5]decane?
The IUPAC name of 4-(1-bromobutyl)-8-oxaspiro[4.5]decane (CID 130493991) is 4-(1-bromobutyl)-8-oxaspiro[4.5]decane.
What is the SMILES notation for 4-(1-bromobutyl)-8-oxaspiro[4.5]decane?
The canonical SMILES for 4-(1-bromobutyl)-8-oxaspiro[4.5]decane is CCCC(Br)C1CCCC12CCOCC2.
What is the InChIKey of 4-(1-bromobutyl)-8-oxaspiro[4.5]decane?
The InChIKey is LUWLXZDHPRTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO/c1-2-4-12(14)11-5-3-6-13(11)7-9-15-10-8-13/h11-12H,2-10H2,1H3.
What are the key properties of 4-(1-bromobutyl)-8-oxaspiro[4.5]decane?
4-(1-bromobutyl)-8-oxaspiro[4.5]decane has a molecular weight of 275.23 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromobutyl)-8-oxaspiro[4.5]decane is sourced from PubChem (CID 130493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).