2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid

C17H25IO4 — CID 87859238

IUPAC2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
SMILESCCCCCc1c(I)c(O)c(O)c(C(=O)O)c1CCCCC
InChIInChI=1S/C17H25IO4/c1-3-5-7-9-11-12(10-8-6-4-2)14(18)16(20)15(19)13(11)17(21)22/h19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyOYZGEQYAWADTQK-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.87
Rot. Bonds9

About 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid

2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid (PubChem CID 87859238) has the molecular formula C17H25IO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
PubChem CID87859238
Molecular FormulaC17H25IO4
Molecular Weight420.29 g/mol
Exact Mass420.08
IUPAC Name2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
SMILESCCCCCc1c(I)c(O)c(O)c(C(=O)O)c1CCCCC
InChIInChI=1S/C17H25IO4/c1-3-5-7-9-11-12(10-8-6-4-2)14(18)16(20)15(19)13(11)17(21)22/h19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyOYZGEQYAWADTQK-UHFFFAOYSA-N
XLogP4.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.87
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'}

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Related Compounds

2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227
2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859857
4,5-dichloro-2,3-dihydroxy-6-octylbenzoic acid
CID 87859403
3,5-dichloro-2,4-dihydroxy-6-pentylbenzoic acid
CID 606098
5-ethylperoxy-2,3,4-triheptyl-6-hydroxybenzoic acid
CID 87860179
2-hydroxy-4-methoxy-3-methylperoxy-5,6-dioctylbenzoic acid
CID 87860049
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
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
2,3,4-tributyl-5-heptylperoxy-6-hydroxybenzoic acid
CID 87860100

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid?
The IUPAC name of 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid (CID 87859238) is 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid?
The canonical SMILES for 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid is CCCCCc1c(I)c(O)c(O)c(C(=O)O)c1CCCCC.
What is the InChIKey of 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid?
The InChIKey is OYZGEQYAWADTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO4/c1-3-5-7-9-11-12(10-8-6-4-2)14(18)16(20)15(19)13(11)17(21)22/h19-20H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid?
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid has a molecular weight of 420.29 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid is sourced from PubChem (CID 87859238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).