3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane

C19H27BrO — CID 66345969

IUPAC3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
SMILESCc1ccc(C)c(OC2CC(Br)C23CCCCCC3)c1C
InChIInChI=1S/C19H27BrO/c1-13-8-9-14(2)18(15(13)3)21-17-12-16(20)19(17)10-6-4-5-7-11-19/h8-9,16-17H,4-7,10-12H2,1-3H3
InChIKeyPARIQBIWYCQOAM-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.87
Rot. Bonds2

About 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane

3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane (PubChem CID 66345969) has the molecular formula C19H27BrO and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane.

Molecular Properties

Compound Name3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
PubChem CID66345969
Molecular FormulaC19H27BrO
Molecular Weight351.33 g/mol
Exact Mass350.12
IUPAC Name3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
SMILESCc1ccc(C)c(OC2CC(Br)C23CCCCCC3)c1C
InChIInChI=1S/C19H27BrO/c1-13-8-9-14(2)18(15(13)3)21-17-12-16(20)19(17)10-6-4-5-7-11-19/h8-9,16-17H,4-7,10-12H2,1-3H3
InChIKeyPARIQBIWYCQOAM-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane?
The IUPAC name of 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane (CID 66345969) is 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane.
What is the SMILES notation for 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane?
The canonical SMILES for 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane is Cc1ccc(C)c(OC2CC(Br)C23CCCCCC3)c1C.
What is the InChIKey of 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane?
The InChIKey is PARIQBIWYCQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO/c1-13-8-9-14(2)18(15(13)3)21-17-12-16(20)19(17)10-6-4-5-7-11-19/h8-9,16-17H,4-7,10-12H2,1-3H3.
What are the key properties of 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane?
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane has a molecular weight of 351.33 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane is sourced from PubChem (CID 66345969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).