(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate

C27H45FO4 — CID 87859411

IUPAC(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCCCCCc1c(F)cc(OC(=O)O)c(O)c1CCCCCCCCCC
InChIInChI=1S/C27H45FO4/c1-3-5-7-9-11-13-15-17-19-22-23(20-18-16-14-12-10-8-6-4-2)26(29)25(21-24(22)28)32-27(30)31/h21,29H,3-20H2,1-2H3,(H,30,31)
InChIKeyLYEUWEKZNWGIJO-UHFFFAOYSA-N
MW452.65 g/mol
LogP8.95
Rot. Bonds19

About (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate

(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859411) has the molecular formula C27H45FO4 and a molecular weight of 452.65 g/mol. Its IUPAC name is (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
PubChem CID87859411
Molecular FormulaC27H45FO4
Molecular Weight452.65 g/mol
Exact Mass452.33
IUPAC Name(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCCCCCc1c(F)cc(OC(=O)O)c(O)c1CCCCCCCCCC
InChIInChI=1S/C27H45FO4/c1-3-5-7-9-11-13-15-17-19-22-23(20-18-16-14-12-10-8-6-4-2)26(29)25(21-24(22)28)32-27(30)31/h21,29H,3-20H2,1-2H3,(H,30,31)
InChIKeyLYEUWEKZNWGIJO-UHFFFAOYSA-N
XLogP8.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate (CID 87859411) is (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate is CCCCCCCCCCc1c(F)cc(OC(=O)O)c(O)c1CCCCCCCCCC.
What is the InChIKey of (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is LYEUWEKZNWGIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45FO4/c1-3-5-7-9-11-13-15-17-19-22-23(20-18-16-14-12-10-8-6-4-2)26(29)25(21-24(22)28)32-27(30)31/h21,29H,3-20H2,1-2H3,(H,30,31).
What are the key properties of (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
(3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 452.65 g/mol, XLogP of 8.95, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-didecyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).