methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

C9H9IO5 — CID 154717989

IUPACmethyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(I)=C/OC1C=C(C)C(=O)O1
InChIInChI=1S/C9H9IO5/c1-5-3-7(15-8(5)11)14-4-6(10)9(12)13-2/h3-4,7H,1-2H3/b6-4-
InChIKeyWNILZQHGLPSYCK-XQRVVYSFSA-N
MW324.07 g/mol
LogP1.28
Rot. Bonds3

About methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate

methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (PubChem CID 154717989) has the molecular formula C9H9IO5 and a molecular weight of 324.07 g/mol. Its IUPAC name is methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
PubChem CID154717989
Molecular FormulaC9H9IO5
Molecular Weight324.07 g/mol
Exact Mass323.95
IUPAC Namemethyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
SMILESCOC(=O)/C(I)=C/OC1C=C(C)C(=O)O1
InChIInChI=1S/C9H9IO5/c1-5-3-7(15-8(5)11)14-4-6(10)9(12)13-2/h3-4,7H,1-2H3/b6-4-
InChIKeyWNILZQHGLPSYCK-XQRVVYSFSA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The IUPAC name of methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate (CID 154717989) is methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is COC(=O)/C(I)=C/OC1C=C(C)C(=O)O1.
What is the InChIKey of methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
The InChIKey is WNILZQHGLPSYCK-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H9IO5/c1-5-3-7(15-8(5)11)14-4-6(10)9(12)13-2/h3-4,7H,1-2H3/b6-4-.
What are the key properties of methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate?
methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate has a molecular weight of 324.07 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-iodo-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate is sourced from PubChem (CID 154717989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).