3-(1-butoxy-2-iodoethoxy)cyclohexene

C12H21IO2 — CID 10990946

IUPAC3-(1-butoxy-2-iodoethoxy)cyclohexene
SMILESCCCCOC(CI)OC1C=CCCC1
InChIInChI=1S/C12H21IO2/c1-2-3-9-14-12(10-13)15-11-7-5-4-6-8-11/h5,7,11-12H,2-4,6,8-10H2,1H3
InChIKeyQGWOAWHVXURENH-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.69
Rot. Bonds7

About 3-(1-butoxy-2-iodoethoxy)cyclohexene

3-(1-butoxy-2-iodoethoxy)cyclohexene (PubChem CID 10990946) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-(1-butoxy-2-iodoethoxy)cyclohexene.

Molecular Properties

Compound Name3-(1-butoxy-2-iodoethoxy)cyclohexene
PubChem CID10990946
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name3-(1-butoxy-2-iodoethoxy)cyclohexene
SMILESCCCCOC(CI)OC1C=CCCC1
InChIInChI=1S/C12H21IO2/c1-2-3-9-14-12(10-13)15-11-7-5-4-6-8-11/h5,7,11-12H,2-4,6,8-10H2,1H3
InChIKeyQGWOAWHVXURENH-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.69
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene
CID 166569658
3-(butoxymethyl)cyclohexene
CID 143541702
1-cyclohex-2-en-1-yloxyethanol
CID 143838832
3-(2-bromo-1-ethoxyethoxy)cyclopentene
CID 11020841
3-(3-methoxypropoxy)cyclohexene
CID 141179589
cyclohex-2-en-1-yl hypoiodite
CID 154559496
(2S)-2-cyclohex-2-en-1-yloxy-N-methylpropan-1-imine oxide
CID 11106010
3-[bis(dimethoxyphosphoryl)methoxy]cyclohexene
CID 15108738
cyclohex-2-en-1-yl propanoate
CID 10986464
3-(2-methylbutan-2-ylperoxy)cyclohexene
CID 151959441
1,1,4,4-tetrabutoxybutane
CID 139887225
butoxycyclobutane
CID 54057236

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxy-2-iodoethoxy)cyclohexene?
The IUPAC name of 3-(1-butoxy-2-iodoethoxy)cyclohexene (CID 10990946) is 3-(1-butoxy-2-iodoethoxy)cyclohexene.
What is the SMILES notation for 3-(1-butoxy-2-iodoethoxy)cyclohexene?
The canonical SMILES for 3-(1-butoxy-2-iodoethoxy)cyclohexene is CCCCOC(CI)OC1C=CCCC1.
What is the InChIKey of 3-(1-butoxy-2-iodoethoxy)cyclohexene?
The InChIKey is QGWOAWHVXURENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-2-3-9-14-12(10-13)15-11-7-5-4-6-8-11/h5,7,11-12H,2-4,6,8-10H2,1H3.
What are the key properties of 3-(1-butoxy-2-iodoethoxy)cyclohexene?
3-(1-butoxy-2-iodoethoxy)cyclohexene has a molecular weight of 324.20 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxy-2-iodoethoxy)cyclohexene is sourced from PubChem (CID 10990946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).