5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid

C11H9IO3 — CID 100583151

IUPAC5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(C)cc(I)cc1C(=O)O
InChIInChI=1S/C11H9IO3/c1-3-4-15-10-7(2)5-8(12)6-9(10)11(13)14/h1,5-6H,4H2,2H3,(H,13,14)
InChIKeyASDFIMPLFOXRNE-UHFFFAOYSA-N
MW316.09 g/mol
LogP2.31
Rot. Bonds3

About 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid

5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid (PubChem CID 100583151) has the molecular formula C11H9IO3 and a molecular weight of 316.09 g/mol. Its IUPAC name is 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid
PubChem CID100583151
Molecular FormulaC11H9IO3
Molecular Weight316.09 g/mol
Exact Mass315.96
IUPAC Name5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid
SMILESC#CCOc1c(C)cc(I)cc1C(=O)O
InChIInChI=1S/C11H9IO3/c1-3-4-15-10-7(2)5-8(12)6-9(10)11(13)14/h1,5-6H,4H2,2H3,(H,13,14)
InChIKeyASDFIMPLFOXRNE-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-4-prop-2-ynoxyphenyl)acetic acid
CID 163593846
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid
CID 121207956
6,7-bis(prop-2-ynoxy)naphthalene-1-carboxylic acid
CID 71368788
6-methyl-2-prop-2-ynoxypyrimidine-4-carboxylic acid
CID 107554632
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 112580943
2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
CID 87472600
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026
3-amino-5-methyl-4-prop-2-ynoxybenzaldehyde
CID 144807428
5-iodo-2-methoxy-3-methylbenzoate
CID 131739020
5-iodo-2-methoxy-3-(2-methoxyethoxymethyl)benzoic acid
CID 171074307
3-ethoxy-5-iodo-2-propan-2-yloxybenzoic acid
CID 100583810

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid?
The IUPAC name of 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid (CID 100583151) is 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid?
The canonical SMILES for 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid is C#CCOc1c(C)cc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid?
The InChIKey is ASDFIMPLFOXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO3/c1-3-4-15-10-7(2)5-8(12)6-9(10)11(13)14/h1,5-6H,4H2,2H3,(H,13,14).
What are the key properties of 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid?
5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid has a molecular weight of 316.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-methyl-2-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 100583151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).