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

C15H21FO4 — CID 87859504

IUPAC(3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1c(F)cc(OC(=O)O)c(O)c1CCCC
InChIInChI=1S/C15H21FO4/c1-3-5-7-10-11(8-6-4-2)14(17)13(9-12(10)16)20-15(18)19/h9,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyBPWYIWRPDMCGOL-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.27
Rot. Bonds7

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

(3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859504) has the molecular formula C15H21FO4 and a molecular weight of 284.33 g/mol. Its IUPAC name is (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
PubChem CID87859504
Molecular FormulaC15H21FO4
Molecular Weight284.33 g/mol
Exact Mass284.14
IUPAC Name(3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate
SMILESCCCCc1c(F)cc(OC(=O)O)c(O)c1CCCC
InChIInChI=1S/C15H21FO4/c1-3-5-7-10-11(8-6-4-2)14(17)13(9-12(10)16)20-15(18)19/h9,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyBPWYIWRPDMCGOL-UHFFFAOYSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate (CID 87859504) is (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate is CCCCc1c(F)cc(OC(=O)O)c(O)c1CCCC.
What is the InChIKey of (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
The InChIKey is BPWYIWRPDMCGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO4/c1-3-5-7-10-11(8-6-4-2)14(17)13(9-12(10)16)20-15(18)19/h9,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate?
(3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate has a molecular weight of 284.33 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibutyl-5-fluoro-2-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).