2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid

C18H25IO4 — CID 174251344

IUPAC2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
SMILESCOC(=O)C(C)(C)CCCCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C18H25IO4/c1-17(2,16(22)23-4)10-5-6-11-18(3,15(20)21)13-8-7-9-14(19)12-13/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyDJWVIWHUTOKNIA-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.39
Rot. Bonds8

About 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid

2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid (PubChem CID 174251344) has the molecular formula C18H25IO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid.

Molecular Properties

Compound Name2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
PubChem CID174251344
Molecular FormulaC18H25IO4
Molecular Weight432.30 g/mol
Exact Mass432.08
IUPAC Name2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
SMILESCOC(=O)C(C)(C)CCCCC(C)(C(=O)O)c1cccc(I)c1
InChIInChI=1S/C18H25IO4/c1-17(2,16(22)23-4)10-5-6-11-18(3,15(20)21)13-8-7-9-14(19)12-13/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21)
InChIKeyDJWVIWHUTOKNIA-UHFFFAOYSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
6-hydroxy-2-(3-iodophenyl)-2,5-dimethylhexanoic acid
CID 174252401
2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
CID 176798860
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
5-acetyloxy-2-(3-iodophenyl)-2-methylnon-8-ynoic acid
CID 171079641
9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
CID 104643876
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid?
The IUPAC name of 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid (CID 174251344) is 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid.
What is the SMILES notation for 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid?
The canonical SMILES for 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid is COC(=O)C(C)(C)CCCCC(C)(C(=O)O)c1cccc(I)c1.
What is the InChIKey of 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid?
The InChIKey is DJWVIWHUTOKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IO4/c1-17(2,16(22)23-4)10-5-6-11-18(3,15(20)21)13-8-7-9-14(19)12-13/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,21).
What are the key properties of 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid?
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid has a molecular weight of 432.30 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid is sourced from PubChem (CID 174251344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).