2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid

C11H12I2O4 — CID 87859857

IUPAC2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
SMILESCCCCc1c(I)c(I)c(O)c(O)c1C(=O)O
InChIInChI=1S/C11H12I2O4/c1-2-3-4-5-6(11(16)17)9(14)10(15)8(13)7(5)12/h14-15H,2-4H2,1H3,(H,16,17)
InChIKeySFUXUSDCBSKDLE-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.35
Rot. Bonds4

About 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid

2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid (PubChem CID 87859857) has the molecular formula C11H12I2O4 and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid.

Molecular Properties

Compound Name2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
PubChem CID87859857
Molecular FormulaC11H12I2O4
Molecular Weight462.02 g/mol
Exact Mass461.88
IUPAC Name2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
SMILESCCCCc1c(I)c(I)c(O)c(O)c1C(=O)O
InChIInChI=1S/C11H12I2O4/c1-2-3-4-5-6(11(16)17)9(14)10(15)8(13)7(5)12/h14-15H,2-4H2,1H3,(H,16,17)
InChIKeySFUXUSDCBSKDLE-UHFFFAOYSA-N
XLogP3.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
2,3,4,5-tetrahydroxy-6-propylbenzoic acid
CID 90254903
2-butyl-3,5-diiodo-6-oxo-1H-pyridine-4-carboxylic acid
CID 23352094
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The IUPAC name of 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid (CID 87859857) is 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid.
What is the SMILES notation for 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The canonical SMILES for 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid is CCCCc1c(I)c(I)c(O)c(O)c1C(=O)O.
What is the InChIKey of 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The InChIKey is SFUXUSDCBSKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I2O4/c1-2-3-4-5-6(11(16)17)9(14)10(15)8(13)7(5)12/h14-15H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid has a molecular weight of 462.02 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid is sourced from PubChem (CID 87859857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).