(4-hydroxy-3,5-diiodophenyl) pentanoate

C11H12I2O3 — CID 155166186

IUPAC(4-hydroxy-3,5-diiodophenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H12I2O3/c1-2-3-4-10(14)16-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4H2,1H3
InChIKeyVKHQOWKCAFQGKH-UHFFFAOYSA-N
MW446.02 g/mol
LogP3.70
Rot. Bonds4

About (4-hydroxy-3,5-diiodophenyl) pentanoate

(4-hydroxy-3,5-diiodophenyl) pentanoate (PubChem CID 155166186) has the molecular formula C11H12I2O3 and a molecular weight of 446.02 g/mol. Its IUPAC name is (4-hydroxy-3,5-diiodophenyl) pentanoate.

Molecular Properties

Compound Name(4-hydroxy-3,5-diiodophenyl) pentanoate
PubChem CID155166186
Molecular FormulaC11H12I2O3
Molecular Weight446.02 g/mol
Exact Mass445.89
IUPAC Name(4-hydroxy-3,5-diiodophenyl) pentanoate
SMILESCCCCC(=O)Oc1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H12I2O3/c1-2-3-4-10(14)16-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4H2,1H3
InChIKeyVKHQOWKCAFQGKH-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxyphenyl) pentanoate
CID 67920605
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3-hydroxyphenyl) pentanoate
CID 68903948
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
(4-hydroxy-3,5-diphenylphenyl) octanoate
CID 151179721
(4-chlorophenyl) pentanoate
CID 532709
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-diiodophenyl) pentanoate?
The IUPAC name of (4-hydroxy-3,5-diiodophenyl) pentanoate (CID 155166186) is (4-hydroxy-3,5-diiodophenyl) pentanoate.
What is the SMILES notation for (4-hydroxy-3,5-diiodophenyl) pentanoate?
The canonical SMILES for (4-hydroxy-3,5-diiodophenyl) pentanoate is CCCCC(=O)Oc1cc(I)c(O)c(I)c1.
What is the InChIKey of (4-hydroxy-3,5-diiodophenyl) pentanoate?
The InChIKey is VKHQOWKCAFQGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I2O3/c1-2-3-4-10(14)16-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4H2,1H3.
What are the key properties of (4-hydroxy-3,5-diiodophenyl) pentanoate?
(4-hydroxy-3,5-diiodophenyl) pentanoate has a molecular weight of 446.02 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-diiodophenyl) pentanoate is sourced from PubChem (CID 155166186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).