4-bromo-3-ethoxycyclohexene

C8H13BrO — CID 71435450

IUPAC4-bromo-3-ethoxycyclohexene
SMILESCCOC1C=CCCC1Br
InChIInChI=1S/C8H13BrO/c1-2-10-8-6-4-3-5-7(8)9/h4,6-8H,2-3,5H2,1H3
InChIKeyVSJMZFKHFBBMIC-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.51
Rot. Bonds2

About 4-bromo-3-ethoxycyclohexene

4-bromo-3-ethoxycyclohexene (PubChem CID 71435450) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 4-bromo-3-ethoxycyclohexene.

Molecular Properties

Compound Name4-bromo-3-ethoxycyclohexene
PubChem CID71435450
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name4-bromo-3-ethoxycyclohexene
SMILESCCOC1C=CCCC1Br
InChIInChI=1S/C8H13BrO/c1-2-10-8-6-4-3-5-7(8)9/h4,6-8H,2-3,5H2,1H3
InChIKeyVSJMZFKHFBBMIC-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethoxycyclooctane
CID 13427982
1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
CID 76582081
azane;ethoxycyclooctane
CID 70271275
(1S,2S)-2-ethoxycyclohept-4-en-1-ol
CID 54671938
3-(2-bromo-1-ethoxyethoxy)cyclopentene
CID 11020841
(1R,4R,6S)-4,6-diethoxybicyclo[3.1.0]hex-2-ene
CID 22298145
bromo-cyclopent-2-en-1-yl-diethylgermane
CID 23271464
butane;3-methylcyclopentene
CID 143221247
(3R,7S)-3,7-diethoxycycloheptene
CID 13244919
ethane;(3R)-3-ethylcyclopentene
CID 145484001
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
3-diethoxyphosphorylcyclopentene
CID 11435641

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethoxycyclohexene?
The IUPAC name of 4-bromo-3-ethoxycyclohexene (CID 71435450) is 4-bromo-3-ethoxycyclohexene.
What is the SMILES notation for 4-bromo-3-ethoxycyclohexene?
The canonical SMILES for 4-bromo-3-ethoxycyclohexene is CCOC1C=CCCC1Br.
What is the InChIKey of 4-bromo-3-ethoxycyclohexene?
The InChIKey is VSJMZFKHFBBMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c1-2-10-8-6-4-3-5-7(8)9/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 4-bromo-3-ethoxycyclohexene?
4-bromo-3-ethoxycyclohexene has a molecular weight of 205.09 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethoxycyclohexene is sourced from PubChem (CID 71435450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).