5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid

C13H15IO4 — CID 154728027

IUPAC5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(C)(C)C)cc(C(=O)O)c1I
InChIInChI=1S/C13H15IO4/c1-13(2,3)7-5-8(11(15)16)10(14)9(6-7)12(17)18-4/h5-6H,1-4H3,(H,15,16)
InChIKeyQJWVHLPPLDIGPG-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.07
Rot. Bonds2

About 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid

5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid (PubChem CID 154728027) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid
PubChem CID154728027
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cc(C(C)(C)C)cc(C(=O)O)c1I
InChIInChI=1S/C13H15IO4/c1-13(2,3)7-5-8(11(15)16)10(14)9(6-7)12(17)18-4/h5-6H,1-4H3,(H,15,16)
InChIKeyQJWVHLPPLDIGPG-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
5-tert-butyl-3-hydroxy-2-methoxybenzoic acid
CID 117321870
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
5-tert-butyl-2-dimethylsilyloxybenzene-1,3-dicarboxylic acid
CID 173284211
methyl 2-iodo-3-methoxy-5-methylbenzoate
CID 14138386
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid?
The IUPAC name of 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid (CID 154728027) is 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid is COC(=O)c1cc(C(C)(C)C)cc(C(=O)O)c1I.
What is the InChIKey of 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid?
The InChIKey is QJWVHLPPLDIGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-13(2,3)7-5-8(11(15)16)10(14)9(6-7)12(17)18-4/h5-6H,1-4H3,(H,15,16).
What are the key properties of 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid?
5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid has a molecular weight of 362.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-iodo-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 154728027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).