5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid

C13H17IO4 — CID 112587928

IUPAC5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
SMILESCC(C)(C)OCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO4/c1-13(2,3)18-7-6-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyNAXOUUBEYGHCFO-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.18
Rot. Bonds5

About 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid

5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid (PubChem CID 112587928) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
PubChem CID112587928
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
SMILESCC(C)(C)OCCOc1ccc(I)cc1C(=O)O
InChIInChI=1S/C13H17IO4/c1-13(2,3)18-7-6-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyNAXOUUBEYGHCFO-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-propoxybenzoic acid
CID 10804556
2-(2-tert-butylsulfonylethoxy)-5-iodobenzoic acid
CID 103696890
5-iodo-2-pentoxybenzoic acid
CID 82996012
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
5-iodo-2-(2-methylbutoxy)benzoic acid
CID 82995336
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine-2-carboxylic acid
CID 112589611
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
7-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1H-indole-5-carboxylic acid
CID 122501542

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid?
The IUPAC name of 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid (CID 112587928) is 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid.
What is the SMILES notation for 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid?
The canonical SMILES for 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid is CC(C)(C)OCCOc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid?
The InChIKey is NAXOUUBEYGHCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO4/c1-13(2,3)18-7-6-17-11-5-4-9(14)8-10(11)12(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid?
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid has a molecular weight of 364.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid is sourced from PubChem (CID 112587928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).