4-butoxy-2-iodo-5-methoxybenzoic acid

C12H15IO4 — CID 70657830

IUPAC4-butoxy-2-iodo-5-methoxybenzoic acid
SMILESCCCCOc1cc(I)c(C(=O)O)cc1OC
InChIInChI=1S/C12H15IO4/c1-3-4-5-17-11-7-9(13)8(12(14)15)6-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyPDLKTYLJESPWLX-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.18
Rot. Bonds6

About 4-butoxy-2-iodo-5-methoxybenzoic acid

4-butoxy-2-iodo-5-methoxybenzoic acid (PubChem CID 70657830) has the molecular formula C12H15IO4 and a molecular weight of 350.15 g/mol. Its IUPAC name is 4-butoxy-2-iodo-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-butoxy-2-iodo-5-methoxybenzoic acid
PubChem CID70657830
Molecular FormulaC12H15IO4
Molecular Weight350.15 g/mol
Exact Mass350.00
IUPAC Name4-butoxy-2-iodo-5-methoxybenzoic acid
SMILESCCCCOc1cc(I)c(C(=O)O)cc1OC
InChIInChI=1S/C12H15IO4/c1-3-4-5-17-11-7-9(13)8(12(14)15)6-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyPDLKTYLJESPWLX-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
4-bromo-2-iodo-5-methoxybenzoic acid
CID 131589494
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
dibutyltin;bis(2,4,5-trimethoxybenzoic acid)
CID 500100
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
5-iodo-2-pentoxybenzoic acid
CID 82996012
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-iodo-5-methoxybenzoic acid?
The IUPAC name of 4-butoxy-2-iodo-5-methoxybenzoic acid (CID 70657830) is 4-butoxy-2-iodo-5-methoxybenzoic acid.
What is the SMILES notation for 4-butoxy-2-iodo-5-methoxybenzoic acid?
The canonical SMILES for 4-butoxy-2-iodo-5-methoxybenzoic acid is CCCCOc1cc(I)c(C(=O)O)cc1OC.
What is the InChIKey of 4-butoxy-2-iodo-5-methoxybenzoic acid?
The InChIKey is PDLKTYLJESPWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4/c1-3-4-5-17-11-7-9(13)8(12(14)15)6-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-butoxy-2-iodo-5-methoxybenzoic acid?
4-butoxy-2-iodo-5-methoxybenzoic acid has a molecular weight of 350.15 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-iodo-5-methoxybenzoic acid is sourced from PubChem (CID 70657830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).