methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate

C18H27IO3 — CID 118054778

IUPACmethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
SMILESCOC(=O)C(I)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27IO3/c1-17(2,3)12-8-11(10-14(19)16(21)22-7)9-13(15(12)20)18(4,5)6/h8-9,14,20H,10H2,1-7H3
InChIKeyWUEWCJMWMTVTFP-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.51
Rot. Bonds3

About methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate (PubChem CID 118054778) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
PubChem CID118054778
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Namemethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
SMILESCOC(=O)C(I)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27IO3/c1-17(2,3)12-8-11(10-14(19)16(21)22-7)9-13(15(12)20)18(4,5)6/h8-9,14,20H,10H2,1-7H3
InChIKeyWUEWCJMWMTVTFP-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-3-methoxy-3-oxopropanoate
CID 23341427
diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
CID 11584884
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate?
The IUPAC name of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate (CID 118054778) is methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate.
What is the SMILES notation for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate?
The canonical SMILES for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate is COC(=O)C(I)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate?
The InChIKey is WUEWCJMWMTVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO3/c1-17(2,3)12-8-11(10-14(19)16(21)22-7)9-13(15(12)20)18(4,5)6/h8-9,14,20H,10H2,1-7H3.
What are the key properties of methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate?
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate has a molecular weight of 418.32 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate is sourced from PubChem (CID 118054778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).