[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate

C9H11IO4 — CID 166810428

IUPAC[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)C1CI
InChIInChI=1S/C9H11IO4/c1-3-7(11)14-8-6(4-10)5(2)13-9(8)12/h3,5-6,8H,1,4H2,2H3
InChIKeyIMZWJTXFWRNFHI-UHFFFAOYSA-N
MW310.09 g/mol
LogP1.08
Rot. Bonds3

About [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate

[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate (PubChem CID 166810428) has the molecular formula C9H11IO4 and a molecular weight of 310.09 g/mol. Its IUPAC name is [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
PubChem CID166810428
Molecular FormulaC9H11IO4
Molecular Weight310.09 g/mol
Exact Mass309.97
IUPAC Name[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(C)C1CI
InChIInChI=1S/C9H11IO4/c1-3-7(11)14-8-6(4-10)5(2)13-9(8)12/h3,5-6,8H,1,4H2,2H3
InChIKeyIMZWJTXFWRNFHI-UHFFFAOYSA-N
XLogP1.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The IUPAC name of [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate (CID 166810428) is [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The canonical SMILES for [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate is C=CC(=O)OC1C(=O)OC(C)C1CI.
What is the InChIKey of [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
The InChIKey is IMZWJTXFWRNFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO4/c1-3-7(11)14-8-6(4-10)5(2)13-9(8)12/h3,5-6,8H,1,4H2,2H3.
What are the key properties of [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate?
[4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate has a molecular weight of 310.09 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodomethyl)-5-methyl-2-oxooxolan-3-yl] prop-2-enoate is sourced from PubChem (CID 166810428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).