[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate

C12H21IO3 — CID 129168500

IUPAC[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC(OC)C1CCCC1
InChIInChI=1S/C12H21IO3/c1-4-12(2,13)11(14)16-10(15-3)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyZMONGPSISAHOTB-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.30
Rot. Bonds5

About [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate

[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate (PubChem CID 129168500) has the molecular formula C12H21IO3 and a molecular weight of 340.20 g/mol. Its IUPAC name is [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate
PubChem CID129168500
Molecular FormulaC12H21IO3
Molecular Weight340.20 g/mol
Exact Mass340.05
IUPAC Name[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC(OC)C1CCCC1
InChIInChI=1S/C12H21IO3/c1-4-12(2,13)11(14)16-10(15-3)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyZMONGPSISAHOTB-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate?
The IUPAC name of [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate (CID 129168500) is [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC(OC)C1CCCC1.
What is the InChIKey of [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate?
The InChIKey is ZMONGPSISAHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO3/c1-4-12(2,13)11(14)16-10(15-3)9-7-5-6-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate?
[cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate has a molecular weight of 340.20 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopentyl(methoxy)methyl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).