3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane

C14H25BrO2 — CID 66344695

IUPAC3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
SMILESCCCCOCCOC1CC(Br)C12CCCC2
InChIInChI=1S/C14H25BrO2/c1-2-3-8-16-9-10-17-13-11-12(15)14(13)6-4-5-7-14/h12-13H,2-11H2,1H3
InChIKeyNBDVVXXPHWKTIA-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.92
Rot. Bonds7

About 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane

3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane (PubChem CID 66344695) has the molecular formula C14H25BrO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
PubChem CID66344695
Molecular FormulaC14H25BrO2
Molecular Weight305.26 g/mol
Exact Mass304.10
IUPAC Name3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane
SMILESCCCCOCCOC1CC(Br)C12CCCC2
InChIInChI=1S/C14H25BrO2/c1-2-3-8-16-9-10-17-13-11-12(15)14(13)6-4-5-7-14/h12-13H,2-11H2,1H3
InChIKeyNBDVVXXPHWKTIA-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-ethoxyspiro[3.4]octane
CID 66346132
3-bromo-1-(3,3,3-trifluoropropoxy)spiro[3.4]octane
CID 82956875
3-bromo-1-(2-methylpropoxy)spiro[3.4]octane
CID 66346348
3-bromo-1-(4,4,4-trifluorobutoxy)spiro[3.5]nonane
CID 82795387
2-butoxyethoxycyclobutane
CID 150038799
1-bromo-3-(2-butoxyethoxy)cyclobutane
CID 66345122
3-chloro-1-[2-(3-methoxypropoxy)ethoxy]spiro[3.6]decane
CID 103176169
3-[3-(2-methoxyethoxy)propoxy]spiro[3.4]octan-1-amine
CID 103408106
3-[2-(3-methoxypropoxy)ethoxy]-N-methylspiro[3.6]decan-1-amine
CID 103176206
3-butoxy-N-propylspiro[3.6]decan-1-amine
CID 66357055
3-(2-butoxyethoxy)-2,2-dimethylcyclobutan-1-one
CID 66366208
3-bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane (CID 66344695) is 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane is CCCCOCCOC1CC(Br)C12CCCC2.
What is the InChIKey of 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane?
The InChIKey is NBDVVXXPHWKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO2/c1-2-3-8-16-9-10-17-13-11-12(15)14(13)6-4-5-7-14/h12-13H,2-11H2,1H3.
What are the key properties of 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane?
3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane has a molecular weight of 305.26 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-butoxyethoxy)spiro[3.4]octane is sourced from PubChem (CID 66344695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).