1-O-(2-hydroxyethyl) 4-O-iodo butanedioate

C6H9IO5 — CID 126722615

IUPAC1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
SMILESO=C(CCC(=O)OCCO)OI
InChIInChI=1S/C6H9IO5/c7-12-6(10)2-1-5(9)11-4-3-8/h8H,1-4H2
InChIKeyKFJPSZJOYBGVTL-UHFFFAOYSA-N
MW288.04 g/mol
LogP0.20
Rot. Bonds5

About 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate

1-O-(2-hydroxyethyl) 4-O-iodo butanedioate (PubChem CID 126722615) has the molecular formula C6H9IO5 and a molecular weight of 288.04 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
PubChem CID126722615
Molecular FormulaC6H9IO5
Molecular Weight288.04 g/mol
Exact Mass287.95
IUPAC Name1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
SMILESO=C(CCC(=O)OCCO)OI
InChIInChI=1S/C6H9IO5/c7-12-6(10)2-1-5(9)11-4-3-8/h8H,1-4H2
InChIKeyKFJPSZJOYBGVTL-UHFFFAOYSA-N
XLogP0.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
2-hydroxyethyl 3-aminopropanoate
CID 22321350
bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
CID 175038974
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
2-hydroxyethyl 3-(dimethylamino)propanoate
CID 20769160
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
6-O-(2,2-dihydroxyethyl) 1-O-(2-hydroxyethyl) hexanedioate
CID 88501020
bis(2-aminoethyl) butanedioate
CID 12073124

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate (CID 126722615) is 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate is O=C(CCC(=O)OCCO)OI.
What is the InChIKey of 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate?
The InChIKey is KFJPSZJOYBGVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO5/c7-12-6(10)2-1-5(9)11-4-3-8/h8H,1-4H2.
What are the key properties of 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate?
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate has a molecular weight of 288.04 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 4-O-iodo butanedioate is sourced from PubChem (CID 126722615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).