methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate

C16H19IO5 — CID 175158518

IUPACmethyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(OCCC(C)C)c(I)c1
InChIInChI=1S/C16H19IO5/c1-10(2)6-7-22-15-5-4-11(8-12(15)17)13(18)9-14(19)16(20)21-3/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyFKUDSESOUHDVLU-UHFFFAOYSA-N
MW418.23 g/mol
LogP3.36
Rot. Bonds7

About methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate

methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate (PubChem CID 175158518) has the molecular formula C16H19IO5 and a molecular weight of 418.23 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate
PubChem CID175158518
Molecular FormulaC16H19IO5
Molecular Weight418.23 g/mol
Exact Mass418.03
IUPAC Namemethyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(OCCC(C)C)c(I)c1
InChIInChI=1S/C16H19IO5/c1-10(2)6-7-22-15-5-4-11(8-12(15)17)13(18)9-14(19)16(20)21-3/h4-5,8-10,18H,6-7H2,1-3H3
InChIKeyFKUDSESOUHDVLU-UHFFFAOYSA-N
XLogP3.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate?
The IUPAC name of methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate (CID 175158518) is methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1ccc(OCCC(C)C)c(I)c1.
What is the InChIKey of methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate?
The InChIKey is FKUDSESOUHDVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IO5/c1-10(2)6-7-22-15-5-4-11(8-12(15)17)13(18)9-14(19)16(20)21-3/h4-5,8-10,18H,6-7H2,1-3H3.
What are the key properties of methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate?
methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate has a molecular weight of 418.23 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate is sourced from PubChem (CID 175158518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).