ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate

C13H15IO4 — CID 132524640

IUPACethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(Oc1ccc(I)cc1)C(C)=O
InChIInChI=1S/C13H15IO4/c1-4-17-12(16)13(3,9(2)15)18-11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3
InChIKeyDQVUIRAFQTWJCL-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate

ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate (PubChem CID 132524640) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
PubChem CID132524640
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Nameethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(Oc1ccc(I)cc1)C(C)=O
InChIInChI=1S/C13H15IO4/c1-4-17-12(16)13(3,9(2)15)18-11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3
InChIKeyDQVUIRAFQTWJCL-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-(4-aminophenoxy)-2-methylbutanoate
CID 59036055
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
5-hydroxy-5-(4-iodophenoxy)hex-2-enoic acid
CID 54561414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate (CID 132524640) is ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(Oc1ccc(I)cc1)C(C)=O.
What is the InChIKey of ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate?
The InChIKey is DQVUIRAFQTWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-4-17-12(16)13(3,9(2)15)18-11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate?
ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate has a molecular weight of 362.16 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodophenoxy)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 132524640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).