tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate

C10H13IO8 — CID 3359469

IUPACtetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)C(I)(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13IO8/c1-16-6(12)5(7(13)17-2)10(11,8(14)18-3)9(15)19-4/h5H,1-4H3
InChIKeyWOUOJHJGOPEVGO-UHFFFAOYSA-N
MW388.11 g/mol
LogP-0.53
Rot. Bonds5

About tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate

tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate (PubChem CID 3359469) has the molecular formula C10H13IO8 and a molecular weight of 388.11 g/mol. Its IUPAC name is tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate
PubChem CID3359469
Molecular FormulaC10H13IO8
Molecular Weight388.11 g/mol
Exact Mass387.97
IUPAC Nametetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)C(I)(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H13IO8/c1-16-6(12)5(7(13)17-2)10(11,8(14)18-3)9(15)19-4/h5H,1-4H3
InChIKeyWOUOJHJGOPEVGO-UHFFFAOYSA-N
XLogP-0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
dimethyl 2-(2-methyl-3-oxobutan-2-yl)propanedioate
CID 15759046
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
methyl 2-bromo-3,3,3-trifluoropropanoate
CID 2782385
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
CID 547908
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate?
The IUPAC name of tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate (CID 3359469) is tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate?
The canonical SMILES for tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate is COC(=O)C(C(=O)OC)C(I)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate?
The InChIKey is WOUOJHJGOPEVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO8/c1-16-6(12)5(7(13)17-2)10(11,8(14)18-3)9(15)19-4/h5H,1-4H3.
What are the key properties of tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate?
tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate has a molecular weight of 388.11 g/mol, XLogP of -0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-iodoethane-1,1,2,2-tetracarboxylate is sourced from PubChem (CID 3359469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).