2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid

C11H11IO3 — CID 11151283

IUPAC2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C/C=C/I)c1C(=O)O
InChIInChI=1S/C11H11IO3/c1-15-9-6-2-4-8(5-3-7-12)10(9)11(13)14/h2-4,6-7H,5H2,1H3,(H,13,14)/b7-3+
InChIKeyNHNTXXSLLYJLCA-XVNBXDOJSA-N
MW318.11 g/mol
LogP2.88
Rot. Bonds4

About 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid

2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid (PubChem CID 11151283) has the molecular formula C11H11IO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid
PubChem CID11151283
Molecular FormulaC11H11IO3
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Name2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid
SMILESCOc1cccc(C/C=C/I)c1C(=O)O
InChIInChI=1S/C11H11IO3/c1-15-9-6-2-4-8(5-3-7-12)10(9)11(13)14/h2-4,6-7H,5H2,1H3,(H,13,14)/b7-3+
InChIKeyNHNTXXSLLYJLCA-XVNBXDOJSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.88
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

2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
2-decyl-6-methoxybenzoic acid
CID 20757679
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
2-(3-hydroxyprop-1-enyl)-6-methoxybenzoic acid
CID 169453821
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
1-(3-bromoprop-2-enyl)-2-methoxybenzene
CID 141455230
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid?
The IUPAC name of 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid (CID 11151283) is 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid.
What is the SMILES notation for 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid?
The canonical SMILES for 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid is COc1cccc(C/C=C/I)c1C(=O)O.
What is the InChIKey of 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid?
The InChIKey is NHNTXXSLLYJLCA-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H11IO3/c1-15-9-6-2-4-8(5-3-7-12)10(9)11(13)14/h2-4,6-7H,5H2,1H3,(H,13,14)/b7-3+.
What are the key properties of 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid?
2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid has a molecular weight of 318.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-iodoprop-2-enyl]-6-methoxybenzoic acid is sourced from PubChem (CID 11151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).