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

C11H15BrO2 — CID 2750842

IUPAC3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC12CCC(C(=O)C(Br)=C1O)C2(C)C
InChIInChI=1S/C11H15BrO2/c1-10(2)6-4-5-11(10,3)9(14)7(12)8(6)13/h6,14H,4-5H2,1-3H3
InChIKeyQBCLPHVCTCVQLU-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.18
Rot. Bonds

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

3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 2750842) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID2750842
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCC12CCC(C(=O)C(Br)=C1O)C2(C)C
InChIInChI=1S/C11H15BrO2/c1-10(2)6-4-5-11(10,3)9(14)7(12)8(6)13/h6,14H,4-5H2,1-3H3
InChIKeyQBCLPHVCTCVQLU-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
CID 23309151
(1R,5S)-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 7156873
bis((3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-(2,3,4,5,6-pentafluorophenyl)methanone);nickel
CID 136663396
7,7-dimethyl-2,3-dioxabicyclo[2.2.1]heptane;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 162219278
(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061331
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1S,3E,4S)-3-(hydroxymethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98129061
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(3Z)-3-(2,2-dimethylpropylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59915106
(2Z)-2-hydroxy-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 7140318

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 2750842) is 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CC12CCC(C(=O)C(Br)=C1O)C2(C)C.
What is the InChIKey of 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QBCLPHVCTCVQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-10(2)6-4-5-11(10,3)9(14)7(12)8(6)13/h6,14H,4-5H2,1-3H3.
What are the key properties of 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 259.14 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 2750842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).