6-iodo-2-phenylhexanoic acid

C12H15IO2 — CID 134916404

IUPAC6-iodo-2-phenylhexanoic acid
SMILESO=C(O)C(CCCCI)c1ccccc1
InChIInChI=1S/C12H15IO2/c13-9-5-4-8-11(12(14)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyHEILBCMYFUTJID-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.46
Rot. Bonds6

About 6-iodo-2-phenylhexanoic acid

6-iodo-2-phenylhexanoic acid (PubChem CID 134916404) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 6-iodo-2-phenylhexanoic acid.

Molecular Properties

Compound Name6-iodo-2-phenylhexanoic acid
PubChem CID134916404
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name6-iodo-2-phenylhexanoic acid
SMILESO=C(O)C(CCCCI)c1ccccc1
InChIInChI=1S/C12H15IO2/c13-9-5-4-8-11(12(14)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyHEILBCMYFUTJID-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-phenyloctanoic acid
CID 83162771
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-phenyloctadecanedioic acid
CID 23016344
6-iodo-2-phenylheptanoic acid
CID 134916337
(2S)-2,5-diphenylpentanoic acid
CID 7054365
2-phenylhept-6-ynoic acid
CID 81008410
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
6-[bromo(triphenyl)-lambda5-phosphanyl]-2-phenylhexanoic acid
CID 13457318
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
(2S)-2-phenylhex-5-enoic acid
CID 92982258

Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-phenylhexanoic acid?
The IUPAC name of 6-iodo-2-phenylhexanoic acid (CID 134916404) is 6-iodo-2-phenylhexanoic acid.
What is the SMILES notation for 6-iodo-2-phenylhexanoic acid?
The canonical SMILES for 6-iodo-2-phenylhexanoic acid is O=C(O)C(CCCCI)c1ccccc1.
What is the InChIKey of 6-iodo-2-phenylhexanoic acid?
The InChIKey is HEILBCMYFUTJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c13-9-5-4-8-11(12(14)15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15).
What are the key properties of 6-iodo-2-phenylhexanoic acid?
6-iodo-2-phenylhexanoic acid has a molecular weight of 318.15 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-phenylhexanoic acid is sourced from PubChem (CID 134916404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).