2-(2-iodophenyl)-3-methylnonanoic acid

C16H23IO2 — CID 91011981

IUPAC2-(2-iodophenyl)-3-methylnonanoic acid
SMILESCCCCCCC(C)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C16H23IO2/c1-3-4-5-6-9-12(2)15(16(18)19)13-10-7-8-11-14(13)17/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUWESDVXKOVRUNS-UHFFFAOYSA-N
MW374.26 g/mol
LogP5.07
Rot. Bonds8

About 2-(2-iodophenyl)-3-methylnonanoic acid

2-(2-iodophenyl)-3-methylnonanoic acid (PubChem CID 91011981) has the molecular formula C16H23IO2 and a molecular weight of 374.26 g/mol. Its IUPAC name is 2-(2-iodophenyl)-3-methylnonanoic acid.

Molecular Properties

Compound Name2-(2-iodophenyl)-3-methylnonanoic acid
PubChem CID91011981
Molecular FormulaC16H23IO2
Molecular Weight374.26 g/mol
Exact Mass374.07
IUPAC Name2-(2-iodophenyl)-3-methylnonanoic acid
SMILESCCCCCCC(C)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C16H23IO2/c1-3-4-5-6-9-12(2)15(16(18)19)13-10-7-8-11-14(13)17/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyUWESDVXKOVRUNS-UHFFFAOYSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.26
LogP ≤ 55.07
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

2-(2-amino-3-fluorophenyl)-3-methylnonanoic acid
CID 106988006
3-methyl-2-(2-methylphenyl)hexanoic acid
CID 56997006
iodo 3-methyl-2-phenyloctanoate
CID 143248949
2-(2-iodophenyl)hexanamide
CID 141277814
N-ethyl-1-(2-iodophenyl)decan-1-amine
CID 115831642
1,1'-biphenyl;2-methyloctanoate
CID 22157313
1-(2-iodophenyl)-N-propylheptan-1-amine
CID 115833162
1-(2-iodophenyl)-2-methylpentan-1-ol
CID 107894745
2-nonadecan-2-ylpropanedioic acid
CID 22179077
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-ethoxyphenyl)octanoic acid
CID 174447209

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)-3-methylnonanoic acid?
The IUPAC name of 2-(2-iodophenyl)-3-methylnonanoic acid (CID 91011981) is 2-(2-iodophenyl)-3-methylnonanoic acid.
What is the SMILES notation for 2-(2-iodophenyl)-3-methylnonanoic acid?
The canonical SMILES for 2-(2-iodophenyl)-3-methylnonanoic acid is CCCCCCC(C)C(C(=O)O)c1ccccc1I.
What is the InChIKey of 2-(2-iodophenyl)-3-methylnonanoic acid?
The InChIKey is UWESDVXKOVRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO2/c1-3-4-5-6-9-12(2)15(16(18)19)13-10-7-8-11-14(13)17/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-iodophenyl)-3-methylnonanoic acid?
2-(2-iodophenyl)-3-methylnonanoic acid has a molecular weight of 374.26 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)-3-methylnonanoic acid is sourced from PubChem (CID 91011981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).