6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid

C14H19IO3 — CID 174252401

IUPAC6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
SMILESCC(CO)CCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C14H19IO3/c1-10(9-16)6-7-14(2,13(17)18)11-4-3-5-12(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyWNWJFJJDIQRNLL-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.04
Rot. Bonds6

About 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid

6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid (PubChem CID 174252401) has the molecular formula C14H19IO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
PubChem CID174252401
Molecular FormulaC14H19IO3
Molecular Weight362.21 g/mol
Exact Mass362.04
IUPAC Name6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
SMILESCC(CO)CCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C14H19IO3/c1-10(9-16)6-7-14(2,13(17)18)11-4-3-5-12(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyWNWJFJJDIQRNLL-UHFFFAOYSA-N
XLogP3.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
methyl 9-hydroxy-2-(3-iodophenyl)-2,5-dimethyl-8-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 171079011
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
CID 176798860
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid?
The IUPAC name of 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid (CID 174252401) is 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid.
What is the SMILES notation for 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid?
The canonical SMILES for 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid is CC(CO)CCC(C)(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid?
The InChIKey is WNWJFJJDIQRNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO3/c1-10(9-16)6-7-14(2,13(17)18)11-4-3-5-12(15)8-11/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid?
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid has a molecular weight of 362.21 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid is sourced from PubChem (CID 174252401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).