6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid

C16H19I9O5 — CID 59927347

IUPAC6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid
SMILESCCC(CC(CC(C)(C(=O)O)C(I)(I)I)(C(=O)OC)C(I)(I)I)(C(C)=O)C(I)(I)I
InChIInChI=1S/C16H19I9O5/c1-5-12(8(2)26,15(20,21)22)7-13(10(29)30-4,16(23,24)25)6-11(3,9(27)28)14(17,18)19/h5-7H2,1-4H3,(H,27,28)
InChIKeyKNKIHUBPQFCGEZ-UHFFFAOYSA-N
MW1433.46 g/mol
LogP8.88
Rot. Bonds11

About 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid

6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid (PubChem CID 59927347) has the molecular formula C16H19I9O5 and a molecular weight of 1433.46 g/mol. Its IUPAC name is 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid.

Molecular Properties

Compound Name6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid
PubChem CID59927347
Molecular FormulaC16H19I9O5
Molecular Weight1433.46 g/mol
Exact Mass1433.26
IUPAC Name6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid
SMILESCCC(CC(CC(C)(C(=O)O)C(I)(I)I)(C(=O)OC)C(I)(I)I)(C(C)=O)C(I)(I)I
InChIInChI=1S/C16H19I9O5/c1-5-12(8(2)26,15(20,21)22)7-13(10(29)30-4,16(23,24)25)6-11(3,9(27)28)14(17,18)19/h5-7H2,1-4H3,(H,27,28)
InChIKeyKNKIHUBPQFCGEZ-UHFFFAOYSA-N
XLogP8.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001433.46
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
methyl 2,4-diethyl-4-methyl-2-(2-methylbutan-2-yl)hexanoate
CID 121299130
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
3,3-diethyl-4,4-dimethylpentan-2-one;ethane
CID 142252280
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
methyl 2-ethyl-3,3-dimethyl-2-(2-methylpropyl)pentanoate
CID 88933353
methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
CID 90212477
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 2-[ethyl(methyl)amino]-2-methyl-3-oxobutanoate
CID 174735355
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid
CID 174993789

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid?
The IUPAC name of 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid (CID 59927347) is 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid.
What is the SMILES notation for 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid?
The canonical SMILES for 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid is CCC(CC(CC(C)(C(=O)O)C(I)(I)I)(C(=O)OC)C(I)(I)I)(C(C)=O)C(I)(I)I.
What is the InChIKey of 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid?
The InChIKey is KNKIHUBPQFCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19I9O5/c1-5-12(8(2)26,15(20,21)22)7-13(10(29)30-4,16(23,24)25)6-11(3,9(27)28)14(17,18)19/h5-7H2,1-4H3,(H,27,28).
What are the key properties of 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid?
6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid has a molecular weight of 1433.46 g/mol, XLogP of 8.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-methoxycarbonyl-2-methyl-7-oxo-2,4,6-tris(triiodomethyl)octanoic acid is sourced from PubChem (CID 59927347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).