1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate

C7H8Cl3IO4 — CID 174897550

IUPAC1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate
SMILESCOC(=O)C(CI)C(=O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C7H8Cl3IO4/c1-14-6(12)3(2-11)7(13)15-5(10)4(8)9/h3-5H,2H2,1H3
InChIKeyHQLCJBOFSZXENY-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.12
Rot. Bonds5

About 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate

1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate (PubChem CID 174897550) has the molecular formula C7H8Cl3IO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate
PubChem CID174897550
Molecular FormulaC7H8Cl3IO4
Molecular Weight389.40 g/mol
Exact Mass387.85
IUPAC Name1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate
SMILESCOC(=O)C(CI)C(=O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C7H8Cl3IO4/c1-14-6(12)3(2-11)7(13)15-5(10)4(8)9/h3-5H,2H2,1H3
InChIKeyHQLCJBOFSZXENY-UHFFFAOYSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
diethyl 2-(iodomethyl)propanedioate
CID 71339629
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
dichloromethane;methyl hydrogen carbonate
CID 160547489
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate
CID 125471792
methyl 2-iodo-2-sulfanylacetate
CID 140524293
1,2,2-trichloroethoxymethanethioic S-acid
CID 175011272
methyl 2-chloropropanoate;stannane
CID 173428193

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate (CID 174897550) is 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate is COC(=O)C(CI)C(=O)OC(Cl)C(Cl)Cl.
What is the InChIKey of 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate?
The InChIKey is HQLCJBOFSZXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3IO4/c1-14-6(12)3(2-11)7(13)15-5(10)4(8)9/h3-5H,2H2,1H3.
What are the key properties of 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate?
1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate has a molecular weight of 389.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(1,2,2-trichloroethyl) 2-(iodomethyl)propanedioate is sourced from PubChem (CID 174897550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).