(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate

C13H16I2O4 — CID 87860120

IUPAC(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate
SMILESCCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCC
InChIInChI=1S/C13H16I2O4/c1-3-5-7-8(6-4-2)11(16)12(19-13(17)18)10(15)9(7)14/h16H,3-6H2,1-2H3,(H,17,18)
InChIKeyLTLQNSVGBLZFFQ-UHFFFAOYSA-N
MW490.08 g/mol
LogP4.56
Rot. Bonds5

About (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate

(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate (PubChem CID 87860120) has the molecular formula C13H16I2O4 and a molecular weight of 490.08 g/mol. Its IUPAC name is (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate
PubChem CID87860120
Molecular FormulaC13H16I2O4
Molecular Weight490.08 g/mol
Exact Mass489.91
IUPAC Name(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate
SMILESCCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCC
InChIInChI=1S/C13H16I2O4/c1-3-5-7-8(6-4-2)11(16)12(19-13(17)18)10(15)9(7)14/h16H,3-6H2,1-2H3,(H,17,18)
InChIKeyLTLQNSVGBLZFFQ-UHFFFAOYSA-N
XLogP4.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.08
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
CID 87859133
(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate
CID 87860282
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
CID 87860580
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate (CID 87860120) is (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate is CCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCC.
What is the InChIKey of (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate?
The InChIKey is LTLQNSVGBLZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2O4/c1-3-5-7-8(6-4-2)11(16)12(19-13(17)18)10(15)9(7)14/h16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate?
(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate has a molecular weight of 490.08 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).