(4-iodo-2-octylphenyl) hydrogen carbonate

C15H21IO3 — CID 54572223

IUPAC(4-iodo-2-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1cc(I)ccc1OC(=O)O
InChIInChI=1S/C15H21IO3/c1-2-3-4-5-6-7-8-12-11-13(16)9-10-14(12)19-15(17)18/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyZYCUQJZEMAYGGG-UHFFFAOYSA-N
MW376.23 g/mol
LogP5.25
Rot. Bonds8

About (4-iodo-2-octylphenyl) hydrogen carbonate

(4-iodo-2-octylphenyl) hydrogen carbonate (PubChem CID 54572223) has the molecular formula C15H21IO3 and a molecular weight of 376.23 g/mol. Its IUPAC name is (4-iodo-2-octylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-iodo-2-octylphenyl) hydrogen carbonate
PubChem CID54572223
Molecular FormulaC15H21IO3
Molecular Weight376.23 g/mol
Exact Mass376.05
IUPAC Name(4-iodo-2-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCc1cc(I)ccc1OC(=O)O
InChIInChI=1S/C15H21IO3/c1-2-3-4-5-6-7-8-12-11-13(16)9-10-14(12)19-15(17)18/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyZYCUQJZEMAYGGG-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.23
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pentylphenyl) hydrogen carbonate
CID 66866102
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-octylphenyl) hydrogen carbonate?
The IUPAC name of (4-iodo-2-octylphenyl) hydrogen carbonate (CID 54572223) is (4-iodo-2-octylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-iodo-2-octylphenyl) hydrogen carbonate?
The canonical SMILES for (4-iodo-2-octylphenyl) hydrogen carbonate is CCCCCCCCc1cc(I)ccc1OC(=O)O.
What is the InChIKey of (4-iodo-2-octylphenyl) hydrogen carbonate?
The InChIKey is ZYCUQJZEMAYGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IO3/c1-2-3-4-5-6-7-8-12-11-13(16)9-10-14(12)19-15(17)18/h9-11H,2-8H2,1H3,(H,17,18).
What are the key properties of (4-iodo-2-octylphenyl) hydrogen carbonate?
(4-iodo-2-octylphenyl) hydrogen carbonate has a molecular weight of 376.23 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-octylphenyl) hydrogen carbonate is sourced from PubChem (CID 54572223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).