[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate

C15H21IO4 — CID 176845308

IUPAC[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
SMILESCc1ccc(I(OC(=O)C(C)C)OC(=O)C(C)C)cc1
InChIInChI=1S/C15H21IO4/c1-10(2)14(17)19-16(20-15(18)11(3)4)13-8-6-12(5)7-9-13/h6-11H,1-5H3
InChIKeyCOYZLXHQCHJVII-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.90
Rot. Bonds5

About [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate

[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate (PubChem CID 176845308) has the molecular formula C15H21IO4 and a molecular weight of 392.23 g/mol. Its IUPAC name is [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
PubChem CID176845308
Molecular FormulaC15H21IO4
Molecular Weight392.23 g/mol
Exact Mass392.05
IUPAC Name[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
SMILESCc1ccc(I(OC(=O)C(C)C)OC(=O)C(C)C)cc1
InChIInChI=1S/C15H21IO4/c1-10(2)14(17)19-16(20-15(18)11(3)4)13-8-6-12(5)7-9-13/h6-11H,1-5H3
InChIKeyCOYZLXHQCHJVII-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4-fluorophenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate
CID 176845302
2-methylpropanoic acid;1,4-xylene
CID 142846820
2-(4-methylphenyl)propan-2-yl 2-methylpropanoate
CID 170276277
[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
CID 58090190
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
carbonic acid;1,4-xylene
CID 89415214
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
[acetyloxy-[4-[tris[4-(diacetyloxy-λ3-iodanyl)phenyl]methyl]phenyl]-λ3-iodanyl] acetate
CID 11320826
[2-methyl-1-(4-methylphenyl)sulfanylcarbonyloxypropyl] 2-methylpropanoate
CID 131729083
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The IUPAC name of [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate (CID 176845308) is [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate.
What is the SMILES notation for [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The canonical SMILES for [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate is Cc1ccc(I(OC(=O)C(C)C)OC(=O)C(C)C)cc1.
What is the InChIKey of [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
The InChIKey is COYZLXHQCHJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO4/c1-10(2)14(17)19-16(20-15(18)11(3)4)13-8-6-12(5)7-9-13/h6-11H,1-5H3.
What are the key properties of [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate?
[(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate has a molecular weight of 392.23 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-(2-methylpropanoyloxy)-λ3-iodanyl] 2-methylpropanoate is sourced from PubChem (CID 176845308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).