[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate

C13H23BrO2 — CID 156722659

IUPAC[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)(C)CBr
InChIInChI=1S/C13H23BrO2/c1-11(7-9-16-12(2)15)6-5-8-13(3,4)10-14/h7H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyOVXSULZLQQSMDJ-YRNVUSSQSA-N
MW291.23 g/mol
LogP4.09
Rot. Bonds7

About [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate

[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate (PubChem CID 156722659) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate
PubChem CID156722659
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCC(C)(C)CBr
InChIInChI=1S/C13H23BrO2/c1-11(7-9-16-12(2)15)6-5-8-13(3,4)10-14/h7H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyOVXSULZLQQSMDJ-YRNVUSSQSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.09
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'}

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Related Compounds

3,7-Dimethyloct-2-enyl acetate
CID 5352434
3,5,5-Trimethylhex-2-enyl acetate
CID 6365338
beta-Ionylideneethanol bromoacetate
CID 6439580
Retinyl bromoacetate
CID 6439581
(Z)-3,7-Dimethyloct-2-enyl acetate
CID 21159434
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-bromoacetate
CID 133609
8-Bromogeranylacetate
CID 11044000
6,7-Dimethyl-2-octenyl acetate
CID 5468040
(E)-2-(3,3-Dimethylcyclohexylidene)ethyl acetate
CID 6428756
Ethanol, 2-(3,3-dimethylcyclohexylidene)-, 1-acetate, (2Z)-
CID 20837767
3,5,5-Trimethylhex-2-EN-1-YL acetate
CID 3015313
2-Pentenoic acid, 3-(bromomethyl)-4,4-dimethyl-, ethyl ester, (Z)-
CID 5466550

Frequently Asked Questions

What is the IUPAC name of [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate (CID 156722659) is [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCC(C)(C)CBr.
What is the InChIKey of [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate?
The InChIKey is OVXSULZLQQSMDJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-11(7-9-16-12(2)15)6-5-8-13(3,4)10-14/h7H,5-6,8-10H2,1-4H3/b11-7+.
What are the key properties of [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate?
[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate has a molecular weight of 291.23 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate is sourced from PubChem (CID 156722659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).