3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid

C12H15IO3 — CID 79830010

IUPAC3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(I)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15IO3/c1-12(2,7-11(14)15)9-6-8(13)4-5-10(9)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyXSKDIUPWPLEXPL-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.05
Rot. Bonds4

About 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid

3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 79830010) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
PubChem CID79830010
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(I)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C12H15IO3/c1-12(2,7-11(14)15)9-6-8(13)4-5-10(9)16-3/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyXSKDIUPWPLEXPL-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
methyl 2,3,3,3-tetrafluoro-2-(5-iodo-2-methoxyphenyl)propanoate
CID 73427483
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988
3-amino-3-(5-tert-butyl-2-methoxyphenyl)butanoic acid
CID 82160103
3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-3-methylbutanoic acid
CID 117492377
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(2-formyl-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117383577
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid (CID 79830010) is 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid is COc1ccc(I)cc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is XSKDIUPWPLEXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-12(2,7-11(14)15)9-6-8(13)4-5-10(9)16-3/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid?
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 334.15 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 79830010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).