3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C19H23BrO2 — CID 58061302

IUPAC3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Br)cc1C1=C(O)C2(C)CCC(C1=O)C2(C)C
InChIInChI=1S/C19H23BrO2/c1-5-11-6-7-12(20)10-13(11)15-16(21)14-8-9-19(4,17(15)22)18(14,2)3/h6-7,10,14,22H,5,8-9H2,1-4H3
InChIKeyDUPJYEZNMDXIHF-UHFFFAOYSA-N
MW363.30 g/mol
LogP5.31
Rot. Bonds2

About 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061302) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061302
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Br)cc1C1=C(O)C2(C)CCC(C1=O)C2(C)C
InChIInChI=1S/C19H23BrO2/c1-5-11-6-7-12(20)10-13(11)15-16(21)14-8-9-19(4,17(15)22)18(14,2)3/h6-7,10,14,22H,5,8-9H2,1-4H3
InChIKeyDUPJYEZNMDXIHF-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061302) is 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Br)cc1C1=C(O)C2(C)CCC(C1=O)C2(C)C.
What is the InChIKey of 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is DUPJYEZNMDXIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO2/c1-5-11-6-7-12(20)10-13(11)15-16(21)14-8-9-19(4,17(15)22)18(14,2)3/h6-7,10,14,22H,5,8-9H2,1-4H3.
What are the key properties of 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 363.30 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethylphenyl)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).