7-(4-iodophenyl)heptanoic acid

C13H17IO2 — CID 177483295

IUPAC7-(4-iodophenyl)heptanoic acid
SMILESO=C(O)CCCCCCc1ccc([123I])cc1
InChIInChI=1S/C13H17IO2/c14-12-9-7-11(8-10-12)5-3-1-2-4-6-13(15)16/h7-10H,1-6H2,(H,15,16)/i14-4
InChIKeyITSUHCVBWMCEIB-CKVWVWRJSA-N
MW328.18 g/mol
LogP3.87
Rot. Bonds7

About 7-(4-iodophenyl)heptanoic acid

7-(4-iodophenyl)heptanoic acid (PubChem CID 177483295) has the molecular formula C13H17IO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 7-(4-iodophenyl)heptanoic acid.

Molecular Properties

Compound Name7-(4-iodophenyl)heptanoic acid
PubChem CID177483295
Molecular FormulaC13H17IO2
Molecular Weight328.18 g/mol
Exact Mass328.03
IUPAC Name7-(4-iodophenyl)heptanoic acid
SMILESO=C(O)CCCCCCc1ccc([123I])cc1
InChIInChI=1S/C13H17IO2/c14-12-9-7-11(8-10-12)5-3-1-2-4-6-13(15)16/h7-10H,1-6H2,(H,15,16)/i14-4
InChIKeyITSUHCVBWMCEIB-CKVWVWRJSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

15-phenylpentadecanoic acid
CID 2737151
10-(4-methylphenyl)decanoic acid
CID 54262490
6-(4-fluorophenyl)hexanoic acid
CID 14739735
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
6-pyridin-4-ylhexanoic acid
CID 12904562
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735

Frequently Asked Questions

What is the IUPAC name of 7-(4-iodophenyl)heptanoic acid?
The IUPAC name of 7-(4-iodophenyl)heptanoic acid (CID 177483295) is 7-(4-iodophenyl)heptanoic acid.
What is the SMILES notation for 7-(4-iodophenyl)heptanoic acid?
The canonical SMILES for 7-(4-iodophenyl)heptanoic acid is O=C(O)CCCCCCc1ccc([123I])cc1.
What is the InChIKey of 7-(4-iodophenyl)heptanoic acid?
The InChIKey is ITSUHCVBWMCEIB-CKVWVWRJSA-N. The full InChI is InChI=1S/C13H17IO2/c14-12-9-7-11(8-10-12)5-3-1-2-4-6-13(15)16/h7-10H,1-6H2,(H,15,16)/i14-4.
What are the key properties of 7-(4-iodophenyl)heptanoic acid?
7-(4-iodophenyl)heptanoic acid has a molecular weight of 328.18 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-iodophenyl)heptanoic acid is sourced from PubChem (CID 177483295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).