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

C13H16I2O4 — CID 87859227

IUPAC2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
SMILESCCCCCCc1c(I)c(I)c(O)c(O)c1C(=O)O
InChIInChI=1S/C13H16I2O4/c1-2-3-4-5-6-7-8(13(18)19)11(16)12(17)10(15)9(7)14/h16-17H,2-6H2,1H3,(H,18,19)
InChIKeyPRNJIAGGRBYGPS-UHFFFAOYSA-N
MW490.08 g/mol
LogP4.13
Rot. Bonds6

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

2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid (PubChem CID 87859227) has the molecular formula C13H16I2O4 and a molecular weight of 490.08 g/mol. Its IUPAC name is 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid.

Molecular Properties

Compound Name2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
PubChem CID87859227
Molecular FormulaC13H16I2O4
Molecular Weight490.08 g/mol
Exact Mass489.91
IUPAC Name2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
SMILESCCCCCCc1c(I)c(I)c(O)c(O)c1C(=O)O
InChIInChI=1S/C13H16I2O4/c1-2-3-4-5-6-7-8(13(18)19)11(16)12(17)10(15)9(7)14/h16-17H,2-6H2,1H3,(H,18,19)
InChIKeyPRNJIAGGRBYGPS-UHFFFAOYSA-N
XLogP4.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.08
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859857
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The IUPAC name of 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid (CID 87859227) is 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid.
What is the SMILES notation for 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The canonical SMILES for 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid is CCCCCCc1c(I)c(I)c(O)c(O)c1C(=O)O.
What is the InChIKey of 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
The InChIKey is PRNJIAGGRBYGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2O4/c1-2-3-4-5-6-7-8(13(18)19)11(16)12(17)10(15)9(7)14/h16-17H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid?
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid has a molecular weight of 490.08 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid is sourced from PubChem (CID 87859227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).