4-iodo-2-phenylpentanoic acid

C11H13IO2 — CID 134988411

IUPAC4-iodo-2-phenylpentanoic acid
SMILESCC(I)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13IO2/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyWNWKWBMZSLTSPO-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.07
Rot. Bonds4

About 4-iodo-2-phenylpentanoic acid

4-iodo-2-phenylpentanoic acid (PubChem CID 134988411) has the molecular formula C11H13IO2 and a molecular weight of 304.13 g/mol. Its IUPAC name is 4-iodo-2-phenylpentanoic acid.

Molecular Properties

Compound Name4-iodo-2-phenylpentanoic acid
PubChem CID134988411
Molecular FormulaC11H13IO2
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name4-iodo-2-phenylpentanoic acid
SMILESCC(I)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13IO2/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyWNWKWBMZSLTSPO-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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

6-iodo-2-phenylheptanoic acid
CID 134916337
4-ethyl-2-phenylhexanoic acid
CID 81009184
4-methyl-2,5-diphenylpentanoic acid
CID 82160563
4-methyl-2-phenylheptanoic acid
CID 65430207
(2R)-4,4-difluoro-2-phenylbutanoic acid
CID 95757342
6-methoxy-4-methyl-2-phenylhexanoic acid
CID 116500424
7-methyl-2-phenyloctanoic acid
CID 83162771
2-phenylbutanedioic acid
CID 161009404
2-phenyl-3-phosphanylpropanoic acid
CID 174900432
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
(2S)-2,3-diphenylpropanoic acid
CID 737125

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-phenylpentanoic acid?
The IUPAC name of 4-iodo-2-phenylpentanoic acid (CID 134988411) is 4-iodo-2-phenylpentanoic acid.
What is the SMILES notation for 4-iodo-2-phenylpentanoic acid?
The canonical SMILES for 4-iodo-2-phenylpentanoic acid is CC(I)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-iodo-2-phenylpentanoic acid?
The InChIKey is WNWKWBMZSLTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO2/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14).
What are the key properties of 4-iodo-2-phenylpentanoic acid?
4-iodo-2-phenylpentanoic acid has a molecular weight of 304.13 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-phenylpentanoic acid is sourced from PubChem (CID 134988411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).