2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C13H20I2O4 — CID 126481481

IUPAC2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCCCCOCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(I)I
InChIInChI=1S/C13H20I2O4/c1-4-5-6-17-8-9(16)12-10(7-11(14)15)18-13(2,3)19-12/h7,10,12H,4-6,8H2,1-3H3/t10-,12+/m0/s1
InChIKeyUDSXPUCWBDDNDF-CMPLNLGQSA-N
MW494.11 g/mol
LogP3.60
Rot. Bonds7

About 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 126481481) has the molecular formula C13H20I2O4 and a molecular weight of 494.11 g/mol. Its IUPAC name is 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID126481481
Molecular FormulaC13H20I2O4
Molecular Weight494.11 g/mol
Exact Mass493.95
IUPAC Name2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCCCCOCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(I)I
InChIInChI=1S/C13H20I2O4/c1-4-5-6-17-8-9(16)12-10(7-11(14)15)18-13(2,3)19-12/h7,10,12H,4-6,8H2,1-3H3/t10-,12+/m0/s1
InChIKeyUDSXPUCWBDDNDF-CMPLNLGQSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone 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 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 126481481) is 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CCCCOCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(I)I.
What is the InChIKey of 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is UDSXPUCWBDDNDF-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H20I2O4/c1-4-5-6-17-8-9(16)12-10(7-11(14)15)18-13(2,3)19-12/h7,10,12H,4-6,8H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 494.11 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[(4S,5S)-5-(2,2-diiodoethenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 126481481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).