6-(4-iodophenoxy)-2,2-dimethylhexanoic acid

C14H19IO3 — CID 106714309

IUPAC6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H19IO3/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyXXJONIBHKDTPOS-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.95
Rot. Bonds7

About 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid

6-(4-iodophenoxy)-2,2-dimethylhexanoic acid (PubChem CID 106714309) has the molecular formula C14H19IO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
PubChem CID106714309
Molecular FormulaC14H19IO3
Molecular Weight362.21 g/mol
Exact Mass362.04
IUPAC Name6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C14H19IO3/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyXXJONIBHKDTPOS-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
5-(4-iodophenoxy)pentanoic acid
CID 22915460
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793

Frequently Asked Questions

What is the IUPAC name of 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid (CID 106714309) is 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is XXJONIBHKDTPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid?
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 362.21 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-iodophenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).