2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid

C14H19IO4 — CID 69498942

IUPAC2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid
SMILESO=C(O)c1c(CCCCCCCI)ccc(O)c1O
InChIInChI=1S/C14H19IO4/c15-9-5-3-1-2-4-6-10-7-8-11(16)13(17)12(10)14(18)19/h7-8,16-17H,1-6,9H2,(H,18,19)
InChIKeyLBAQEOHXILDTPL-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.72
Rot. Bonds8

About 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid

2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid (PubChem CID 69498942) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid
PubChem CID69498942
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Name2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid
SMILESO=C(O)c1c(CCCCCCCI)ccc(O)c1O
InChIInChI=1S/C14H19IO4/c15-9-5-3-1-2-4-6-10-7-8-11(16)13(17)12(10)14(18)19/h7-8,16-17H,1-6,9H2,(H,18,19)
InChIKeyLBAQEOHXILDTPL-UHFFFAOYSA-N
XLogP3.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.72
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid?
The IUPAC name of 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid (CID 69498942) is 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid.
What is the SMILES notation for 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid?
The canonical SMILES for 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid is O=C(O)c1c(CCCCCCCI)ccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid?
The InChIKey is LBAQEOHXILDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO4/c15-9-5-3-1-2-4-6-10-7-8-11(16)13(17)12(10)14(18)19/h7-8,16-17H,1-6,9H2,(H,18,19).
What are the key properties of 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid?
2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid has a molecular weight of 378.21 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid is sourced from PubChem (CID 69498942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).