3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane

C18H25BrO — CID 66344195

IUPAC3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
SMILESCc1cc(OC2CC(Br)C23CCCC3)ccc1C(C)C
InChIInChI=1S/C18H25BrO/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3
InChIKeyQPNDHQWSRQUGBJ-UHFFFAOYSA-N
MW337.30 g/mol
LogP5.59
Rot. Bonds3

About 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane

3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane (PubChem CID 66344195) has the molecular formula C18H25BrO and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
PubChem CID66344195
Molecular FormulaC18H25BrO
Molecular Weight337.30 g/mol
Exact Mass336.11
IUPAC Name3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
SMILESCc1cc(OC2CC(Br)C23CCCC3)ccc1C(C)C
InChIInChI=1S/C18H25BrO/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3
InChIKeyQPNDHQWSRQUGBJ-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.30
LogP ≤ 55.59
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-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octan-3-one
CID 66369238
1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.5]nonan-3-one
CID 66366370
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
CID 66346395
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-bromo-1-(4-butan-2-ylphenoxy)spiro[3.5]nonane
CID 107669392
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
CID 66345783
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-(3-methyl-4-propan-2-ylphenoxy)cyclohexan-1-one
CID 79619017

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane (CID 66344195) is 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane is Cc1cc(OC2CC(Br)C23CCCC3)ccc1C(C)C.
What is the InChIKey of 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane?
The InChIKey is QPNDHQWSRQUGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO/c1-12(2)15-7-6-14(10-13(15)3)20-17-11-16(19)18(17)8-4-5-9-18/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane?
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane has a molecular weight of 337.30 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane is sourced from PubChem (CID 66344195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).