dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate

C13H11IO6 — CID 90793986

IUPACdimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1cc(I)c(O)c(C=O)c1
InChIInChI=1S/C13H11IO6/c1-19-11(16)5-9(13(18)20-2)7-3-8(6-15)12(17)10(14)4-7/h3-6,17H,1-2H3
InChIKeyBPZDPXOWIHHPDN-UHFFFAOYSA-N
MW390.13 g/mol
LogP1.54
Rot. Bonds4

About dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate

dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate (PubChem CID 90793986) has the molecular formula C13H11IO6 and a molecular weight of 390.13 g/mol. Its IUPAC name is dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate
PubChem CID90793986
Molecular FormulaC13H11IO6
Molecular Weight390.13 g/mol
Exact Mass389.96
IUPAC Namedimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1cc(I)c(O)c(C=O)c1
InChIInChI=1S/C13H11IO6/c1-19-11(16)5-9(13(18)20-2)7-3-8(6-15)12(17)10(14)4-7/h3-6,17H,1-2H3
InChIKeyBPZDPXOWIHHPDN-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.13
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate (CID 90793986) is dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate is COC(=O)C=C(C(=O)OC)c1cc(I)c(O)c(C=O)c1.
What is the InChIKey of dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate?
The InChIKey is BPZDPXOWIHHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO6/c1-19-11(16)5-9(13(18)20-2)7-3-8(6-15)12(17)10(14)4-7/h3-6,17H,1-2H3.
What are the key properties of dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate?
dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate has a molecular weight of 390.13 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-formyl-4-hydroxy-5-iodophenyl)but-2-enedioate is sourced from PubChem (CID 90793986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).