2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid

C13H17IO2 — CID 83149161

IUPAC2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyUGHSICTUAMHBNZ-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.58
Rot. Bonds4

About 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid

2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83149161) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83149161
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyUGHSICTUAMHBNZ-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
2-[(3,5-dimethylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148791
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
[3-(4-iodophenyl)-2,2-dimethylpropyl]carbamic acid
CID 69036950
2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
CID 112566939
1-(3-chloro-2,2-dimethylpropyl)-4-iodobenzene
CID 66060397

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid (CID 83149161) is 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is UGHSICTUAMHBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid?
2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83149161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).