15-(4-iodophenyl)-3-methylpentadecanoic acid

C22H35IO2 — CID 636427

IUPAC15-(4-iodophenyl)-3-methylpentadecanoic acid
SMILESCC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O
InChIInChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4
InChIKeyNPCIWINHUDIWAV-NSYCNWAXSA-N
MW454.43 g/mol
LogP7.24
Rot. Bonds15

About 15-(4-iodophenyl)-3-methylpentadecanoic acid

15-(4-iodophenyl)-3-methylpentadecanoic acid (PubChem CID 636427) has the molecular formula C22H35IO2 and a molecular weight of 454.43 g/mol. Its IUPAC name is 15-(4-iodophenyl)-3-methylpentadecanoic acid.

Molecular Properties

Compound Name15-(4-iodophenyl)-3-methylpentadecanoic acid
PubChem CID636427
Molecular FormulaC22H35IO2
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name15-(4-iodophenyl)-3-methylpentadecanoic acid
SMILESCC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O
InChIInChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4
InChIKeyNPCIWINHUDIWAV-NSYCNWAXSA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 57.24
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

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CID 10296
Seratrodast
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Iophendylate
CID 7458
Benzenepentanoic acid
CID 16757
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CID 7012

Frequently Asked Questions

What is the IUPAC name of 15-(4-iodophenyl)-3-methylpentadecanoic acid?
The IUPAC name of 15-(4-iodophenyl)-3-methylpentadecanoic acid (CID 636427) is 15-(4-iodophenyl)-3-methylpentadecanoic acid.
What is the SMILES notation for 15-(4-iodophenyl)-3-methylpentadecanoic acid?
The canonical SMILES for 15-(4-iodophenyl)-3-methylpentadecanoic acid is CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC(=O)O.
What is the InChIKey of 15-(4-iodophenyl)-3-methylpentadecanoic acid?
The InChIKey is NPCIWINHUDIWAV-NSYCNWAXSA-N. The full InChI is InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/i23-4.
What are the key properties of 15-(4-iodophenyl)-3-methylpentadecanoic acid?
15-(4-iodophenyl)-3-methylpentadecanoic acid has a molecular weight of 454.43 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-iodophenyl)-3-methylpentadecanoic acid is sourced from PubChem (CID 636427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).