15-(3-iodophenyl)pentadecanoic acid

C21H33IO2 — CID 14771645

IUPAC15-(3-iodophenyl)pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C21H33IO2/c22-20-16-13-15-19(18-20)14-11-9-7-5-3-1-2-4-6-8-10-12-17-21(23)24/h13,15-16,18H,1-12,14,17H2,(H,23,24)
InChIKeyTZEBFCWQOSWKDJ-UHFFFAOYSA-N
MW444.40 g/mol
LogP6.99
Rot. Bonds15

About 15-(3-iodophenyl)pentadecanoic acid

15-(3-iodophenyl)pentadecanoic acid (PubChem CID 14771645) has the molecular formula C21H33IO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 15-(3-iodophenyl)pentadecanoic acid.

Molecular Properties

Compound Name15-(3-iodophenyl)pentadecanoic acid
PubChem CID14771645
Molecular FormulaC21H33IO2
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name15-(3-iodophenyl)pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C21H33IO2/c22-20-16-13-15-19(18-20)14-11-9-7-5-3-1-2-4-6-8-10-12-17-21(23)24/h13,15-16,18H,1-12,14,17H2,(H,23,24)
InChIKeyTZEBFCWQOSWKDJ-UHFFFAOYSA-N
XLogP6.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 56.99
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'}

Analyze 15-(3-iodophenyl)pentadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
15-phenylpentadecanoic acid
CID 2737151
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
1-iodo-3-octylbenzene
CID 134966058
8-(3-nitrophenyl)octanoic acid
CID 57120738
5-(3-iodophenyl)-N-[(4-phenylphenyl)methyl]pentanamide
CID 174907629
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
10-naphthalen-2-yldecanoic acid
CID 21478009
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744

Frequently Asked Questions

What is the IUPAC name of 15-(3-iodophenyl)pentadecanoic acid?
The IUPAC name of 15-(3-iodophenyl)pentadecanoic acid (CID 14771645) is 15-(3-iodophenyl)pentadecanoic acid.
What is the SMILES notation for 15-(3-iodophenyl)pentadecanoic acid?
The canonical SMILES for 15-(3-iodophenyl)pentadecanoic acid is O=C(O)CCCCCCCCCCCCCCc1cccc(I)c1.
What is the InChIKey of 15-(3-iodophenyl)pentadecanoic acid?
The InChIKey is TZEBFCWQOSWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33IO2/c22-20-16-13-15-19(18-20)14-11-9-7-5-3-1-2-4-6-8-10-12-17-21(23)24/h13,15-16,18H,1-12,14,17H2,(H,23,24).
What are the key properties of 15-(3-iodophenyl)pentadecanoic acid?
15-(3-iodophenyl)pentadecanoic acid has a molecular weight of 444.40 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-iodophenyl)pentadecanoic acid is sourced from PubChem (CID 14771645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).