6-iodo-2-phenylheptanoic acid

C13H17IO2 — CID 134916337

IUPAC6-iodo-2-phenylheptanoic acid
SMILESCC(I)CCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17IO2/c1-10(14)6-5-9-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,15,16)
InChIKeyLOWWEQIKYQGVHW-UHFFFAOYSA-N
MW332.18 g/mol
LogP3.85
Rot. Bonds6

About 6-iodo-2-phenylheptanoic acid

6-iodo-2-phenylheptanoic acid (PubChem CID 134916337) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is 6-iodo-2-phenylheptanoic acid.

Molecular Properties

Compound Name6-iodo-2-phenylheptanoic acid
PubChem CID134916337
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Name6-iodo-2-phenylheptanoic acid
SMILESCC(I)CCCC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17IO2/c1-10(14)6-5-9-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,15,16)
InChIKeyLOWWEQIKYQGVHW-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.85
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

ethyl 6-iodo-2-phenylheptanoate
CID 14968956
7-methyl-2-phenyloctanoic acid
CID 83162771
4-iodo-2-phenylpentanoic acid
CID 134988411
6-iodo-2-phenylhexanoic acid
CID 134916404
5-hydroxy-2-phenylpentanoic acid
CID 79006638
(2S)-2,5-diphenylpentanoic acid
CID 7054365
2-phenyloctadecanedioic acid
CID 23016344
2-phenylhept-6-ynoic acid
CID 81008410
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-phenylheptanoic acid?
The IUPAC name of 6-iodo-2-phenylheptanoic acid (CID 134916337) is 6-iodo-2-phenylheptanoic acid.
What is the SMILES notation for 6-iodo-2-phenylheptanoic acid?
The canonical SMILES for 6-iodo-2-phenylheptanoic acid is CC(I)CCCC(C(=O)O)c1ccccc1.
What is the InChIKey of 6-iodo-2-phenylheptanoic acid?
The InChIKey is LOWWEQIKYQGVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO2/c1-10(14)6-5-9-12(13(15)16)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3,(H,15,16).
What are the key properties of 6-iodo-2-phenylheptanoic acid?
6-iodo-2-phenylheptanoic acid has a molecular weight of 332.18 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-phenylheptanoic acid is sourced from PubChem (CID 134916337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).