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

C10H13IO4 — CID 166810423

IUPAC[5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(CC)C1CI
InChIInChI=1S/C10H13IO4/c1-3-7-6(5-11)9(10(13)14-7)15-8(12)4-2/h4,6-7,9H,2-3,5H2,1H3
InChIKeyPFKLPXFDGZDZSV-UHFFFAOYSA-N
MW324.11 g/mol
LogP1.47
Rot. Bonds4

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

[5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate (PubChem CID 166810423) has the molecular formula C10H13IO4 and a molecular weight of 324.11 g/mol. Its IUPAC name is [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate
PubChem CID166810423
Molecular FormulaC10H13IO4
Molecular Weight324.11 g/mol
Exact Mass323.99
IUPAC Name[5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1C(=O)OC(CC)C1CI
InChIInChI=1S/C10H13IO4/c1-3-7-6(5-11)9(10(13)14-7)15-8(12)4-2/h4,6-7,9H,2-3,5H2,1H3
InChIKeyPFKLPXFDGZDZSV-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 51.47
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 [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate?
The IUPAC name of [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate (CID 166810423) is [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate.
What is the SMILES notation for [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate?
The canonical SMILES for [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate is C=CC(=O)OC1C(=O)OC(CC)C1CI.
What is the InChIKey of [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate?
The InChIKey is PFKLPXFDGZDZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO4/c1-3-7-6(5-11)9(10(13)14-7)15-8(12)4-2/h4,6-7,9H,2-3,5H2,1H3.
What are the key properties of [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate?
[5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate has a molecular weight of 324.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-4-(iodomethyl)-2-oxooxolan-3-yl] prop-2-enoate is sourced from PubChem (CID 166810423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).