2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid

C18H23IO2 — CID 176852604

IUPAC2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
SMILESC#CCCC(C)(C)CCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C18H23IO2/c1-5-6-10-17(2,3)11-12-18(4,16(20)21)14-8-7-9-15(19)13-14/h1,7-9,13H,6,10-12H2,2-4H3,(H,20,21)
InChIKeyOPQAOYBREVABEM-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.85
Rot. Bonds7

About 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid

2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid (PubChem CID 176852604) has the molecular formula C18H23IO2 and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid.

Molecular Properties

Compound Name2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
PubChem CID176852604
Molecular FormulaC18H23IO2
Molecular Weight398.28 g/mol
Exact Mass398.07
IUPAC Name2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
SMILESC#CCCC(C)(C)CCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C18H23IO2/c1-5-6-10-17(2,3)11-12-18(4,16(20)21)14-8-7-9-15(19)13-14/h1,7-9,13H,6,10-12H2,2-4H3,(H,20,21)
InChIKeyOPQAOYBREVABEM-UHFFFAOYSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
CID 174252401
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
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
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
2-(3-chlorophenyl)hex-5-yn-2-ol
CID 63656673

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid?
The IUPAC name of 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid (CID 176852604) is 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid.
What is the SMILES notation for 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid?
The canonical SMILES for 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid is C#CCCC(C)(C)CCC(C)(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid?
The InChIKey is OPQAOYBREVABEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IO2/c1-5-6-10-17(2,3)11-12-18(4,16(20)21)14-8-7-9-15(19)13-14/h1,7-9,13H,6,10-12H2,2-4H3,(H,20,21).
What are the key properties of 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid?
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid has a molecular weight of 398.28 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid is sourced from PubChem (CID 176852604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).