3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene

C12H21IO2 — CID 166569642

IUPAC3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
SMILESCC1=C(C)C(OC(CI)OC(C)C)CC1
InChIInChI=1S/C12H21IO2/c1-8(2)14-12(7-13)15-11-6-5-9(3)10(11)4/h8,11-12H,5-7H2,1-4H3
InChIKeyVPNALSHSKPWNOL-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.69
Rot. Bonds5

About 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene

3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene (PubChem CID 166569642) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene.

Molecular Properties

Compound Name3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
PubChem CID166569642
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
SMILESCC1=C(C)C(OC(CI)OC(C)C)CC1
InChIInChI=1S/C12H21IO2/c1-8(2)14-12(7-13)15-11-6-5-9(3)10(11)4/h8,11-12H,5-7H2,1-4H3
InChIKeyVPNALSHSKPWNOL-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': '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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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene?
The IUPAC name of 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene (CID 166569642) is 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene.
What is the SMILES notation for 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene?
The canonical SMILES for 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene is CC1=C(C)C(OC(CI)OC(C)C)CC1.
What is the InChIKey of 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene?
The InChIKey is VPNALSHSKPWNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-8(2)14-12(7-13)15-11-6-5-9(3)10(11)4/h8,11-12H,5-7H2,1-4H3.
What are the key properties of 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene?
3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene has a molecular weight of 324.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene is sourced from PubChem (CID 166569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).