2-iodo-4-methoxy-6-pentanoylbenzoic acid

C13H15IO4 — CID 142614419

IUPAC2-iodo-4-methoxy-6-pentanoylbenzoic acid
SMILESCCCCC(=O)c1cc(OC)cc(I)c1C(=O)O
InChIInChI=1S/C13H15IO4/c1-3-4-5-11(15)9-6-8(18-2)7-10(14)12(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyZNLBXNNLDIMDIE-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.37
Rot. Bonds6

About 2-iodo-4-methoxy-6-pentanoylbenzoic acid

2-iodo-4-methoxy-6-pentanoylbenzoic acid (PubChem CID 142614419) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is 2-iodo-4-methoxy-6-pentanoylbenzoic acid.

Molecular Properties

Compound Name2-iodo-4-methoxy-6-pentanoylbenzoic acid
PubChem CID142614419
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name2-iodo-4-methoxy-6-pentanoylbenzoic acid
SMILESCCCCC(=O)c1cc(OC)cc(I)c1C(=O)O
InChIInChI=1S/C13H15IO4/c1-3-4-5-11(15)9-6-8(18-2)7-10(14)12(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyZNLBXNNLDIMDIE-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
3-dodecanoyl-2,4,6-triiodobenzoic acid
CID 24835195
2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(4-methoxy-2-trimethylsilylphenyl)pentan-1-one
CID 134925143
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
2-butoxy-5-methoxybenzoic acid
CID 43213162
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43161666

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methoxy-6-pentanoylbenzoic acid?
The IUPAC name of 2-iodo-4-methoxy-6-pentanoylbenzoic acid (CID 142614419) is 2-iodo-4-methoxy-6-pentanoylbenzoic acid.
What is the SMILES notation for 2-iodo-4-methoxy-6-pentanoylbenzoic acid?
The canonical SMILES for 2-iodo-4-methoxy-6-pentanoylbenzoic acid is CCCCC(=O)c1cc(OC)cc(I)c1C(=O)O.
What is the InChIKey of 2-iodo-4-methoxy-6-pentanoylbenzoic acid?
The InChIKey is ZNLBXNNLDIMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-3-4-5-11(15)9-6-8(18-2)7-10(14)12(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-iodo-4-methoxy-6-pentanoylbenzoic acid?
2-iodo-4-methoxy-6-pentanoylbenzoic acid has a molecular weight of 362.16 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methoxy-6-pentanoylbenzoic acid is sourced from PubChem (CID 142614419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).