(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate

C12H17BrO2 — CID 121002561

IUPAC(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
SMILESCC(=O)OC1C(Br)C=CC2CC1C2(C)C
InChIInChI=1S/C12H17BrO2/c1-7(14)15-11-9-6-8(12(9,2)3)4-5-10(11)13/h4-5,8-11H,6H2,1-3H3
InChIKeyXPKYJYJMJYCIDR-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.91
Rot. Bonds1

About (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate

(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate (PubChem CID 121002561) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate.

Molecular Properties

Compound Name(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
PubChem CID121002561
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
SMILESCC(=O)OC1C(Br)C=CC2CC1C2(C)C
InChIInChI=1S/C12H17BrO2/c1-7(14)15-11-9-6-8(12(9,2)3)4-5-10(11)13/h4-5,8-11H,6H2,1-3H3
InChIKeyXPKYJYJMJYCIDR-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 58065069
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342

Frequently Asked Questions

What is the IUPAC name of (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate?
The IUPAC name of (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate (CID 121002561) is (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate.
What is the SMILES notation for (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate?
The canonical SMILES for (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate is CC(=O)OC1C(Br)C=CC2CC1C2(C)C.
What is the InChIKey of (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate?
The InChIKey is XPKYJYJMJYCIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-7(14)15-11-9-6-8(12(9,2)3)4-5-10(11)13/h4-5,8-11H,6H2,1-3H3.
What are the key properties of (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate?
(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate has a molecular weight of 273.17 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate is sourced from PubChem (CID 121002561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).