(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate

C10H9I3O4 — CID 87859133

IUPAC(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(I)c(I)c(I)c(O)c1OC(=O)O
InChIInChI=1S/C10H9I3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16)
InChIKeyDPHZBGYJBXGNQD-UHFFFAOYSA-N
MW573.89 g/mol
LogP4.22
Rot. Bonds3

About (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate

(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate (PubChem CID 87859133) has the molecular formula C10H9I3O4 and a molecular weight of 573.89 g/mol. Its IUPAC name is (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
PubChem CID87859133
Molecular FormulaC10H9I3O4
Molecular Weight573.89 g/mol
Exact Mass573.76
IUPAC Name(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(I)c(I)c(I)c(O)c1OC(=O)O
InChIInChI=1S/C10H9I3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16)
InChIKeyDPHZBGYJBXGNQD-UHFFFAOYSA-N
XLogP4.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-5,6-diiodo-3,4-dipropylphenyl) hydrogen carbonate
CID 87860120
(3,4,5-triethoxy-2-hydroxy-6-propylphenyl) hydrogen carbonate
CID 87860580
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597
(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
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
[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
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
2-butyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859857
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate (CID 87859133) is (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate is CCCc1c(I)c(I)c(I)c(O)c1OC(=O)O.
What is the InChIKey of (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate?
The InChIKey is DPHZBGYJBXGNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16).
What are the key properties of (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate?
(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate has a molecular weight of 573.89 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).