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

C12H21IO2 — CID 166569658

IUPAC3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene
SMILESCCCCOC(CI)OC1C=C(C)CC1
InChIInChI=1S/C12H21IO2/c1-3-4-7-14-12(9-13)15-11-6-5-10(2)8-11/h8,11-12H,3-7,9H2,1-2H3
InChIKeyJUTCTXSWOAOIKF-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.69
Rot. Bonds7

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

3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene (PubChem CID 166569658) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene.

Molecular Properties

Compound Name3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene
PubChem CID166569658
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene
SMILESCCCCOC(CI)OC1C=C(C)CC1
InChIInChI=1S/C12H21IO2/c1-3-4-7-14-12(9-13)15-11-6-5-10(2)8-11/h8,11-12H,3-7,9H2,1-2H3
InChIKeyJUTCTXSWOAOIKF-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)cyclohexene
CID 10990946
1,1,4,4-tetrabutoxybutane
CID 139887225
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
1-bromo-4-[3-(1-butoxy-2-iodoethoxy)prop-1-ynyl]benzene
CID 15438017
1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 89294870
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1,1-dibutoxyoctane
CID 54557001
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
(3S)-1,3-dimethyl-4-(propoxymethyl)cyclohexene
CID 155733691
1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549090
1-chloro-4-(1-hexoxy-2-iodoethyl)benzene
CID 114773526

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene?
The IUPAC name of 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene (CID 166569658) is 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene.
What is the SMILES notation for 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene?
The canonical SMILES for 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene is CCCCOC(CI)OC1C=C(C)CC1.
What is the InChIKey of 3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene?
The InChIKey is JUTCTXSWOAOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/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-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene?
3-(1-butoxy-2-iodoethoxy)-1-methylcyclopentene 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)-1-methylcyclopentene is sourced from PubChem (CID 166569658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).