2-iodobenzoic acid;3-methoxybutanoic acid

C12H15IO5 — CID 159294004

IUPAC2-iodobenzoic acid;3-methoxybutanoic acid
SMILESCOC(C)CC(=O)O.O=C(O)c1ccccc1I
InChIInChI=1S/C7H5IO2.C5H10O3/c8-6-4-2-1-3-5(6)7(9)10;1-4(8-2)3-5(6)7/h1-4H,(H,9,10);4H,3H2,1-2H3,(H,6,7)
InChIKeyLAMGNTGWVIKRHF-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.49
Rot. Bonds4

About 2-iodobenzoic acid;3-methoxybutanoic acid

2-iodobenzoic acid;3-methoxybutanoic acid (PubChem CID 159294004) has the molecular formula C12H15IO5 and a molecular weight of 366.15 g/mol. Its IUPAC name is 2-iodobenzoic acid;3-methoxybutanoic acid.

Molecular Properties

Compound Name2-iodobenzoic acid;3-methoxybutanoic acid
PubChem CID159294004
Molecular FormulaC12H15IO5
Molecular Weight366.15 g/mol
Exact Mass366.00
IUPAC Name2-iodobenzoic acid;3-methoxybutanoic acid
SMILESCOC(C)CC(=O)O.O=C(O)c1ccccc1I
InChIInChI=1S/C7H5IO2.C5H10O3/c8-6-4-2-1-3-5(6)7(9)10;1-4(8-2)3-5(6)7/h1-4H,(H,9,10);4H,3H2,1-2H3,(H,6,7)
InChIKeyLAMGNTGWVIKRHF-UHFFFAOYSA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methoxybutanoic acid
CID 51374275
2-(4-methoxy-1-phenylpent-1-en-2-yl)benzoic acid
CID 175424931
N-butan-2-yl-2-iodobenzamide
CID 3344108
(2-iodophenyl)-[(2S)-2-methoxypropyl]carbamic acid
CID 90422752
2-hydroxybenzoic acid;3-hydroxybutanoic acid
CID 159574969
[(2R)-1-piperidin-1-ylpropan-2-yl] 2-iodobenzoate
CID 1327012
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
2-[(2-iodobenzoyl)amino]-4-methoxybutanoic acid
CID 55076619
3-[[(2-iodobenzoyl)amino]methyl]pentanoic acid
CID 81065530
3-hydroxypentanoic acid;phthalic acid
CID 68926664
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735

Frequently Asked Questions

What is the IUPAC name of 2-iodobenzoic acid;3-methoxybutanoic acid?
The IUPAC name of 2-iodobenzoic acid;3-methoxybutanoic acid (CID 159294004) is 2-iodobenzoic acid;3-methoxybutanoic acid.
What is the SMILES notation for 2-iodobenzoic acid;3-methoxybutanoic acid?
The canonical SMILES for 2-iodobenzoic acid;3-methoxybutanoic acid is COC(C)CC(=O)O.O=C(O)c1ccccc1I.
What is the InChIKey of 2-iodobenzoic acid;3-methoxybutanoic acid?
The InChIKey is LAMGNTGWVIKRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO2.C5H10O3/c8-6-4-2-1-3-5(6)7(9)10;1-4(8-2)3-5(6)7/h1-4H,(H,9,10);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-iodobenzoic acid;3-methoxybutanoic acid?
2-iodobenzoic acid;3-methoxybutanoic acid has a molecular weight of 366.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobenzoic acid;3-methoxybutanoic acid is sourced from PubChem (CID 159294004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).