2-(iodomethyl)-3-(4-methylphenyl)propanoic acid

C11H13IO2 — CID 11779777

IUPAC2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(CI)C(=O)O)cc1
InChIInChI=1S/C11H13IO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyFFXKNAQXTPIGOP-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.67
Rot. Bonds4

About 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid

2-(iodomethyl)-3-(4-methylphenyl)propanoic acid (PubChem CID 11779777) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
PubChem CID11779777
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(CC(CI)C(=O)O)cc1
InChIInChI=1S/C11H13IO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyFFXKNAQXTPIGOP-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-iodopropanoic acid
CID 1542
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
6,6-dimethyl-2-[(4-methylphenyl)methyl]hept-4-ynoic acid
CID 114190057
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid (CID 11779777) is 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(CC(CI)C(=O)O)cc1.
What is the InChIKey of 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is FFXKNAQXTPIGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid?
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 304.13 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 11779777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).