5-iodo-2-(2-methylbutoxy)benzoic acid

C12H15IO3 — CID 82995336

IUPAC5-iodo-2-(2-methylbutoxy)benzoic acid
SMILESCCC(C)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IO3/c1-3-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyBHVVVFZLNLIPOZ-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.41
Rot. Bonds5

About 5-iodo-2-(2-methylbutoxy)benzoic acid

5-iodo-2-(2-methylbutoxy)benzoic acid (PubChem CID 82995336) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is 5-iodo-2-(2-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(2-methylbutoxy)benzoic acid
PubChem CID82995336
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name5-iodo-2-(2-methylbutoxy)benzoic acid
SMILESCCC(C)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C12H15IO3/c1-3-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyBHVVVFZLNLIPOZ-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-iodo-2-(2-methylbutoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-2-propoxybenzoic acid
CID 10804556
3-(2-methylbutoxy)naphthalene-2-carboxylic acid
CID 62104724
5-iodo-2-pentoxybenzoic acid
CID 82996012
5-iodo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 112587928
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018
2-[2-(2-hydroxyethoxy)ethoxy]-5-iodobenzoic acid
CID 82995027
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
2-(2-methylbutoxy)benzoyl chloride
CID 139627306
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-methylbutoxy)benzoic acid?
The IUPAC name of 5-iodo-2-(2-methylbutoxy)benzoic acid (CID 82995336) is 5-iodo-2-(2-methylbutoxy)benzoic acid.
What is the SMILES notation for 5-iodo-2-(2-methylbutoxy)benzoic acid?
The canonical SMILES for 5-iodo-2-(2-methylbutoxy)benzoic acid is CCC(C)COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-(2-methylbutoxy)benzoic acid?
The InChIKey is BHVVVFZLNLIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-3-8(2)7-16-11-5-4-9(13)6-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 5-iodo-2-(2-methylbutoxy)benzoic acid?
5-iodo-2-(2-methylbutoxy)benzoic acid has a molecular weight of 334.15 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylbutoxy)benzoic acid is sourced from PubChem (CID 82995336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).