1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate

C22H29IO7 — CID 158847629

IUPAC1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1ccc(I)cc1
InChIInChI=1S/C22H29IO7/c1-21(2,14-22(3,4)20(26)29-13-17-12-28-17)19(25)27-11-5-6-18(24)30-16-9-7-15(23)8-10-16/h7-10,17H,5-6,11-14H2,1-4H3
InChIKeyQAEUXFGHKJRSCG-UHFFFAOYSA-N
MW532.37 g/mol
LogP3.90
Rot. Bonds11

About 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate

1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate (PubChem CID 158847629) has the molecular formula C22H29IO7 and a molecular weight of 532.37 g/mol. Its IUPAC name is 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
PubChem CID158847629
Molecular FormulaC22H29IO7
Molecular Weight532.37 g/mol
Exact Mass532.10
IUPAC Name1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1ccc(I)cc1
InChIInChI=1S/C22H29IO7/c1-21(2,14-22(3,4)20(26)29-13-17-12-28-17)19(25)27-11-5-6-18(24)30-16-9-7-15(23)8-10-16/h7-10,17H,5-6,11-14H2,1-4H3
InChIKeyQAEUXFGHKJRSCG-UHFFFAOYSA-N
XLogP3.90
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-(oxiran-2-ylmethyl) 5-O-[4-oxo-4-(2,4,6-triiodophenoxy)butyl] 2,2,4,4-tetramethylpentanedioate
CID 158847630
1-O-[2-[2-(2,4-diiodophenyl)acetyl]oxyethyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 162098334
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
5-O-(3-hydroxypropyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 59113789
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate (CID 158847629) is 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCCCC(=O)Oc1ccc(I)cc1.
What is the InChIKey of 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
The InChIKey is QAEUXFGHKJRSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IO7/c1-21(2,14-22(3,4)20(26)29-13-17-12-28-17)19(25)27-11-5-6-18(24)30-16-9-7-15(23)8-10-16/h7-10,17H,5-6,11-14H2,1-4H3.
What are the key properties of 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate?
1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate has a molecular weight of 532.37 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 158847629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).