methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate

C12H13IO3 — CID 77074437

IUPACmethyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cccc(I)c1
InChIInChI=1S/C12H13IO3/c1-9(12(14)15-2)6-7-16-11-5-3-4-10(13)8-11/h3-6,8H,7H2,1-2H3
InChIKeyXNDGOHKWFOENPI-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate

methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate (PubChem CID 77074437) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
PubChem CID77074437
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Namemethyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cccc(I)c1
InChIInChI=1S/C12H13IO3/c1-9(12(14)15-2)6-7-16-11-5-3-4-10(13)8-11/h3-6,8H,7H2,1-2H3
InChIKeyXNDGOHKWFOENPI-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(methoxymethyl)phenoxy]-2-methylbut-2-enoate
CID 77075114
2-(3-iodophenoxy)acetaldehyde
CID 54101837
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671
(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
CID 125476170
4-(3-iodophenoxy)butan-2-one
CID 62031790
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
methyl (E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-enoate
CID 102283618
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
CID 79416396
N-ethyl-2-(3-iodophenoxy)acetamide
CID 35964603
methyl 2-ethyl-4-[3-(methoxymethyl)phenoxy]but-2-enoate
CID 77101360

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate (CID 77074437) is methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate is COC(=O)C(C)=CCOc1cccc(I)c1.
What is the InChIKey of methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate?
The InChIKey is XNDGOHKWFOENPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-9(12(14)15-2)6-7-16-11-5-3-4-10(13)8-11/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate?
methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate has a molecular weight of 332.14 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 77074437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).