3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene

C12H21BrO2 — CID 166569657

IUPAC3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene
SMILESCCCCOC(CBr)OC1C=C(C)CC1
InChIInChI=1S/C12H21BrO2/c1-3-4-7-14-12(9-13)15-11-6-5-10(2)8-11/h8,11-12H,3-7,9H2,1-2H3
InChIKeyVMJUQMBSPFXTCN-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.65
Rot. Bonds7

About 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene

3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene (PubChem CID 166569657) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene.

Molecular Properties

Compound Name3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene
PubChem CID166569657
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene
SMILESCCCCOC(CBr)OC1C=C(C)CC1
InChIInChI=1S/C12H21BrO2/c1-3-4-7-14-12(9-13)15-11-6-5-10(2)8-11/h8,11-12H,3-7,9H2,1-2H3
InChIKeyVMJUQMBSPFXTCN-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(e)-1-(2-Bromo-1-ethoxy-ethoxy)-3,7-dimethyl-2,6-octadiene
CID 13641142
(3R)-3-(2-bromo-1-ethoxyethoxy)cyclopentene
CID 13203835
5-butyl-2,5-dimethoxy-2H-furan
CID 12216653
3-(2-Bromo-1-ethoxyethoxy)cyclohex-1-ene
CID 13203832
3-(2-Bromo-1-ethoxyethoxy)-1-methylcyclohex-1-ene
CID 13616444
(z)-1-(2-Bromo-1-ethoxyethoxy)-3,7-dimethyl-2,6-octadiene
CID 13641143
(3R)-3-(2-bromo-1-ethoxyethoxy)hept-1-ene
CID 56945377
6-(2-Bromo-1-ethoxyethoxy)-1-[(2-methylpropan-2-yl)oxy]cyclohexene
CID 85869542
(3S)-3-(2-bromo-1-ethoxyethoxy)cyclohexene
CID 101634339
(Z)-1-(1-ethoxyethoxy)-4-methoxyoct-2-ene
CID 134887433
(E)-2-(2-bromo-1-ethoxyethoxy)hept-3-ene
CID 134986080
3-[2-Bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
CID 135042780

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene?
The IUPAC name of 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene (CID 166569657) is 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene.
What is the SMILES notation for 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene?
The canonical SMILES for 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene is CCCCOC(CBr)OC1C=C(C)CC1.
What is the InChIKey of 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene?
The InChIKey is VMJUQMBSPFXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-3-4-7-14-12(9-13)15-11-6-5-10(2)8-11/h8,11-12H,3-7,9H2,1-2H3.
What are the key properties of 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene?
3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene has a molecular weight of 277.20 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-butoxyethoxy)-1-methylcyclopentene is sourced from PubChem (CID 166569657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).