(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate

C21H32I2O4 — CID 87859597

IUPAC(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
SMILESCCCCCCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCCCCCC
InChIInChI=1S/C21H32I2O4/c1-3-5-7-9-11-13-15-16(14-12-10-8-6-4-2)19(24)20(27-21(25)26)18(23)17(15)22/h24H,3-14H2,1-2H3,(H,25,26)
InChIKeyYBJVJYMWWUNOMU-UHFFFAOYSA-N
MW602.29 g/mol
LogP7.68
Rot. Bonds13

About (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate

(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate (PubChem CID 87859597) has the molecular formula C21H32I2O4 and a molecular weight of 602.29 g/mol. Its IUPAC name is (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
PubChem CID87859597
Molecular FormulaC21H32I2O4
Molecular Weight602.29 g/mol
Exact Mass602.04
IUPAC Name(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
SMILESCCCCCCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCCCCCC
InChIInChI=1S/C21H32I2O4/c1-3-5-7-9-11-13-15-16(14-12-10-8-6-4-2)19(24)20(27-21(25)26)18(23)17(15)22/h24H,3-14H2,1-2H3,(H,25,26)
InChIKeyYBJVJYMWWUNOMU-UHFFFAOYSA-N
XLogP7.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.29
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(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-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-3,4,5-triiodo-6-propylphenyl) hydrogen carbonate
CID 87859133
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860337
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
(2-hydroxy-6-nonyl-3,4,5-trioctoxyphenyl) hydrogen carbonate
CID 87860771
(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate
CID 87860282
2-hexyl-5,6-dihydroxy-3,4-diiodobenzoic acid
CID 87859227

Frequently Asked Questions

What is the IUPAC name of (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate?
The IUPAC name of (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate (CID 87859597) is (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate.
What is the SMILES notation for (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate?
The canonical SMILES for (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate is CCCCCCCc1c(O)c(OC(=O)O)c(I)c(I)c1CCCCCCC.
What is the InChIKey of (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate?
The InChIKey is YBJVJYMWWUNOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32I2O4/c1-3-5-7-9-11-13-15-16(14-12-10-8-6-4-2)19(24)20(27-21(25)26)18(23)17(15)22/h24H,3-14H2,1-2H3,(H,25,26).
What are the key properties of (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate?
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate has a molecular weight of 602.29 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate is sourced from PubChem (CID 87859597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).