5-(4-iodophenyl)-3,3-dimethylpentanoic acid

C13H17IO2 — CID 62930555

IUPAC5-(4-iodophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1ccc(I)cc1)CC(=O)O
InChIInChI=1S/C13H17IO2/c1-13(2,9-12(15)16)8-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyFYJFMEXQEHVADP-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.72
Rot. Bonds5

About 5-(4-iodophenyl)-3,3-dimethylpentanoic acid

5-(4-iodophenyl)-3,3-dimethylpentanoic acid (PubChem CID 62930555) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 5-(4-iodophenyl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4-iodophenyl)-3,3-dimethylpentanoic acid
PubChem CID62930555
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name5-(4-iodophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1ccc(I)cc1)CC(=O)O
InChIInChI=1S/C13H17IO2/c1-13(2,9-12(15)16)8-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyFYJFMEXQEHVADP-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.72
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

3,3-dimethyl-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 63535833
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 62930718
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3,3-dimethylpentanoic acid
CID 62930547
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethylpentanoic acid
CID 62930551
4-(4-iodophenyl)butanoic acid
CID 4645427
5-(4-aminophenyl)-3-hydroxy-3-methylpentanoic acid
CID 18736900
1-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid
CID 164594945
3,3-dimethyl-5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)pentanoic acid
CID 63106686

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(4-iodophenyl)-3,3-dimethylpentanoic acid (CID 62930555) is 5-(4-iodophenyl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(4-iodophenyl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(4-iodophenyl)-3,3-dimethylpentanoic acid is CC(C)(CCc1ccc(I)cc1)CC(=O)O.
What is the InChIKey of 5-(4-iodophenyl)-3,3-dimethylpentanoic acid?
The InChIKey is FYJFMEXQEHVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-13(2,9-12(15)16)8-7-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-iodophenyl)-3,3-dimethylpentanoic acid?
5-(4-iodophenyl)-3,3-dimethylpentanoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 62930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).