2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid

C13H17IO2 — CID 65479075

IUPAC2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IO2/c1-3-13(4-2,12(15)16)9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySNTBWIFDQRZXAW-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.72
Rot. Bonds5

About 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid

2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid (PubChem CID 65479075) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
PubChem CID65479075
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
SMILESCCC(CC)(Cc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C13H17IO2/c1-3-13(4-2,12(15)16)9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySNTBWIFDQRZXAW-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

2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149161
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
[3-(4-iodophenyl)-2,2-dimethylpropyl]carbamic acid
CID 69036950
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
CID 67900422
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
azane;2,2-diethylbutanoic acid
CID 173369262

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid (CID 65479075) is 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid is CCC(CC)(Cc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid?
The InChIKey is SNTBWIFDQRZXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-3-13(4-2,12(15)16)9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid?
2-ethyl-2-[(4-iodophenyl)methyl]butanoic 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 2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid is sourced from PubChem (CID 65479075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).