(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate

C25H41FO4 — CID 87859149

IUPAC(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCc1c(O)c(OC(=O)O)c(F)c(CCCCCC)c1CCCCCC
InChIInChI=1S/C25H41FO4/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(26)24(30-25(28)29)23(27)21(19)18-15-12-9-6-3/h27H,4-18H2,1-3H3,(H,28,29)
InChIKeyQZIADBOYWGRQPG-UHFFFAOYSA-N
MW424.60 g/mol
LogP7.96
Rot. Bonds16

About (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate

(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859149) has the molecular formula C25H41FO4 and a molecular weight of 424.60 g/mol. Its IUPAC name is (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate
PubChem CID87859149
Molecular FormulaC25H41FO4
Molecular Weight424.60 g/mol
Exact Mass424.30
IUPAC Name(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCc1c(O)c(OC(=O)O)c(F)c(CCCCCC)c1CCCCCC
InChIInChI=1S/C25H41FO4/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(26)24(30-25(28)29)23(27)21(19)18-15-12-9-6-3/h27H,4-18H2,1-3H3,(H,28,29)
InChIKeyQZIADBOYWGRQPG-UHFFFAOYSA-N
XLogP7.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.96
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 (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate (CID 87859149) is (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate is CCCCCCc1c(O)c(OC(=O)O)c(F)c(CCCCCC)c1CCCCCC.
What is the InChIKey of (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate?
The InChIKey is QZIADBOYWGRQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FO4/c1-4-7-10-13-16-19-20(17-14-11-8-5-2)22(26)24(30-25(28)29)23(27)21(19)18-15-12-9-6-3/h27H,4-18H2,1-3H3,(H,28,29).
What are the key properties of (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate?
(2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate has a molecular weight of 424.60 g/mol, XLogP of 7.96, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3,4,5-trihexyl-6-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).