methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate

C14H19IO3 — CID 87622836

IUPACmethyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(I)cc(C(C)(C)C)c1OC
InChIInChI=1S/C14H19IO3/c1-8-10(15)7-9(14(2,3)4)12(17-5)11(8)13(16)18-6/h7H,1-6H3
InChIKeyRLYJBHKIOUITGC-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.69
Rot. Bonds2

About methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate

methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate (PubChem CID 87622836) has the molecular formula C14H19IO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
PubChem CID87622836
Molecular FormulaC14H19IO3
Molecular Weight362.21 g/mol
Exact Mass362.04
IUPAC Namemethyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)c(I)cc(C(C)(C)C)c1OC
InChIInChI=1S/C14H19IO3/c1-8-10(15)7-9(14(2,3)4)12(17-5)11(8)13(16)18-6/h7H,1-6H3
InChIKeyRLYJBHKIOUITGC-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate?
The IUPAC name of methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate (CID 87622836) is methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate?
The canonical SMILES for methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate is COC(=O)c1c(C)c(I)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate?
The InChIKey is RLYJBHKIOUITGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3/c1-8-10(15)7-9(14(2,3)4)12(17-5)11(8)13(16)18-6/h7H,1-6H3.
What are the key properties of methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate?
methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate has a molecular weight of 362.21 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate is sourced from PubChem (CID 87622836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).