methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate

C8H11IO3 — CID 11161842

IUPACmethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC(CI)O1
InChIInChI=1S/C8H11IO3/c1-11-8(10)4-6-2-3-7(5-9)12-6/h4,7H,2-3,5H2,1H3/b6-4+
InChIKeyFCCPSIKARBMCCH-GQCTYLIASA-N
MW282.08 g/mol
LogP1.66
Rot. Bonds2

About methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate

methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate (PubChem CID 11161842) has the molecular formula C8H11IO3 and a molecular weight of 282.08 g/mol. Its IUPAC name is methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
PubChem CID11161842
Molecular FormulaC8H11IO3
Molecular Weight282.08 g/mol
Exact Mass281.98
IUPAC Namemethyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
SMILESCOC(=O)/C=C1\CCC(CI)O1
InChIInChI=1S/C8H11IO3/c1-11-8(10)4-6-2-3-7(5-9)12-6/h4,7H,2-3,5H2,1H3/b6-4+
InChIKeyFCCPSIKARBMCCH-GQCTYLIASA-N
XLogP1.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate 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 methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate (CID 11161842) is methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate is COC(=O)/C=C1\CCC(CI)O1.
What is the InChIKey of methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
The InChIKey is FCCPSIKARBMCCH-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11IO3/c1-11-8(10)4-6-2-3-7(5-9)12-6/h4,7H,2-3,5H2,1H3/b6-4+.
What are the key properties of methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate?
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate has a molecular weight of 282.08 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate is sourced from PubChem (CID 11161842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).